460738-38-9

1. Introduction of Ecallantide

The Ecallantide, with the IUPAC name of [Glu20,Ala21,Arg36,Ala38,His39,Pro40,Trp42]tissue factor pathway inhibitor (human)-(20-79)-peptide (modified on reactive bond region Kunitz inhibitor 1 domain containing fragment), is one kind of inhibitor. This chemical's classification codes are Plasma Kallikrein Inhibitor; Reduction of Blood Loss During Cardiothoracic Surgery (Plasma Kallikrein Inhibitor); Treatment of Hereditary Angioedema. Ecallantide (trade name Kalbitor, investigational name DX-88) is an inhibitor of the protein kallikrein used for hereditary angioedema (HAE) and in the prevention of blood loss in cardiothoracic surgery. If approved for cardiothoracic surgery, it could become a replacement for aprotinin, which was withdrawn in 2007 after being shown to cause complications.

2. Properties of Ecallantide

Physical properties of Ecallantide: (1)XLogP3-AA: -27.9; (2)H-Bond Donor: 100; (3)H-Bond Acceptor: 100; (4)Rotatable Bond Count: 133; (5)Tautomer Count: 1000; (6)Exact Mass: 7050.046328; (7)MonoIsotopic Mass: 7049.042973; (8)Topological Polar Surface Area: 3120; (9)Heavy Atom Count: 492; (10)Formal Charge: 0; (11)Complexity: 18500; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 60; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

3. Structure Descriptors of Ecallantide

You could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)N3)CC(=O)O)CC(=O)O)C)CCCCN)CC6=CC=CC=C6)C)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)O)CCSC)CCCCN)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCC(=O)O)CC(=O)N)CCC(=O)N)CC(=O)N)CCCNC(=N)N)CC9=CC=CC=C9)CCC(=O)O)CO)CC(C)C)CCC(=O)O)CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC1=CC=CC=C1)CCC(=O)O)CCC(=O)O)CCC(=O)N)CCCNC(=N)N)C(C)O)CC1=CC=CC=C1)C(C)CC)CC(=O)N)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CNC2=CC=CC=C21)CCCNC(=N)N)CC1=CN=CN1)C)C)CCCNC(=N)N)CC1=CC=C(C=C1)O
(2)Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)N
[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N3)CC(=O)O)CC(=O)O)C)CCCCN)CC6=CC=CC=C6)C)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)CCSC)CCCCN)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCC(=O)O)CC(=O)N)CCC(=O)N)CC(=O)N)CCCNC(=N)N)CC9=CC=CC=C9)CCC(=O)O)CO)CC(C)C)CCC(=O)O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC1=CC=CC=C1)CCC(=O)O)CCC(=O)O)CCC(=O)N)CCCNC(=N)N)[C@H](C)O)CC1=CC=CC=C1)[C@@H](C)CC)CC(=O)N)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CNC2=CC=CC=C21)CCCNC(=N)N)CC1=CN=CN1)C)C)CCCNC(=N)N)CC1=CC=C(C=C1)O
(3)InChI: InChI=1S/C305H442N88O91S8/c1-16-152(5)241-295(478)377-195(124-168-80-82-172(398)83-81-168)252(435)334-137-227(404)333-138-228(405)345-214-143-487-491-147-218-291(474)351-179(73-47-107-327-301(315)316)255(438)341-154(7)245(428)339-155(8)249(432)379-210(127-171-136-326-150-338-171)299(482)393-113-53-79-221(393)294(477)361-181(75-49-109-329-303(319)320)260(443)372-203(125-169-134-332-175-69-40-39-68-173(169)175)277(460)370-198(119-163-58-29-20-30-59-163)274(457)369-199(120-164-60-31-21-32-61-164)275(458)375-207(130-226(314)403)284(467)389-242(153(6)17-2)296(479)378-202(123-167-66-37-24-38-67-167)283(466)390-243(159(12)396)297(480)362-182(76-50-110-330-304(321)322)258(441)353-186(86-94-223(311)400)267(450)383-217(290(473)359-188(89-98-234(414)415)263(446)354-189(90-99-235(416)417)265(448)368-201(282(465)388-241)122-166-64-35-23-36-65-166)146-490-489-145-216(384-268(451)191(92-101-237(420)421)355-262(445)187(88-97-233(412)413)357-271(454)194(116-151(3)4)366-285(468)212(141-394)381-266(449)190(91-100-236(418)419)358-273(456)197(118-162-56-27-19-28-57-162)367-259(442)180(74-48-108-328-302(317)318)349-280(463)206(129-225(313)402)374-264(447)185(85-93-222(310)399)356-279(462)205(128-224(312)401)344-229(406)139-335-251(434)184(352-288(214)471)87-96-232(410)411)289(472)350-178(72-43-46-106-308)256(439)347-177(71-42-45-105-307)257(440)360-193(103-115-486-15)270(453)385-219(292(475)391-244(160(13)397)298(481)363-183(77-51-111-331-305(323)324)261(444)380-211(300(483)484)133-240(426)427)148-492-488-144-215(386-276(459)200(121-165-62-33-22-34-63-165)371-286(469)213(142-395)382-278(461)204(126-170-135-325-149-337-170)373-269(452)192(102-114-485-14)346-246(429)156(9)340-250(433)174(309)84-95-231(408)409)287(470)343-158(11)247(430)364-196(117-161-54-25-18-26-55-161)272(455)348-176(70-41-44-104-306)254(437)342-157(10)248(431)365-209(132-239(424)425)281(464)376-208(131-238(422)423)253(436)336-140-230(407)392-112-52-78-220(392)293(476)387-218/h18-40,54-69,80-83,134-136,149-160,174,176-221,241-244,332,394-398H,16-17,41-53,70-79,84-133,137-148,306-309H2,1-15H3,(H2,310,399)(H2,311,400)(H2,312,401(H2,313,402)(H2,314,403)(H,325,337)(H,326,338)(H,333,404)(H,334,435)(H,335,434)(H,336,436)(H,339,428)(H,340,433)(H,341,438)(H,342,437)(H,343,470)(H,344,406)(H,345,405)(H,346,429)(H,347,439)(H,348,455)(H,349,463)(H,350,472)(H,351,474)(H,352,471)(H,353,441)(H,354,446)(H,355,445)(H,356,462)(H,357,454)(H,358,456)(H,359,473)(H,360,440)(H,361,477)(H,362,480)(H,363,481)(H,364,430)(H,365,431)(H,366,468)(H,367,442)(H,368,448)(H,369,457)(H,370,460)(H,371,469)(H,372,443)(H,373,452)(H,374,447)(H,375,458)(H,376,464)(H,377,478)(H,378,479)(H,379,432)(H,380,444)(H,381,449)(H,382,461)(H,383,450)(H,384,451)(H,385,453)(H,386,459)(H,387,476)(H,388,465)(H,389,467)(H,390,466)(H,391,475)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,483,484)(H4,315,316,327)(H4,317,318,328)(H4,319,320,329)(H4,321,322,330)(H4,323,324,331)/t152-,153-,154-,155-,156-,157-,158-,159-,160-,174-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,241-,242-,243-,244-/m0/s1
(4)InChIKey: VBGWSQKGUZHFPS-VGMMZINCSA-N