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CAS No.: | 76932-56-4 |
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Name: | Nafarelin |
Molecular Structure: | |
Formula: | C66H83N17O13 |
Molecular Weight: | 1322.47 |
Synonyms: | (D-2-Nal6)-LHRH;Luteinizinghormone-releasing factor (pig), 6-[3-(2-naphthalenyl)-D-alanine]-;NAG;Nafareline;[6-D-(2-naphthyl)-alanine]LH-RH;Luteinizinghormone-releasing factor (swine), 6-[3-(2-naphthalenyl)-D-alanine]-; |
EINECS: | 686-425-8 |
Density: | 1.493 g/cm3 |
Appearance: | White or almost white lyophilized powder |
PSA: | 472.13000 |
LogP: | 3.87190 |
1. Introduction of Nafarelin
Nafarelin is one kind of white or almost white lyophilized powder. The IUPAC Name of this chemical is N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.
Nafarelin belongs to Hormone and related drugs; Sex hormones and promote the sex hormone; Drug; polypeptide. Besides, the Classification Code of this chemical is Drug / Therapeutic Agent; Fertility Agents; Fertility Agents, Female; Human Data; Reproductive Control Agents. In addition, Nafarelin water solubility is 1.66e-02 g/l.
2. Properties of Nafarelin
Physical properties about Nafarelin are:
(1)Density: 1.49 g/cm3; (2)Index of Refraction: 1.71; (3)Surface Tension: 67.1 dyne/cm; (4)XLogP3-AA: 0.8; (5)H-Bond Donor: 16; (6)H-Bond Acceptor: 15; (7)Rotatable Bond Count: 33; (8)Tautomer Count: 996; (9)Exact Mass: 1321.635626; (10)MonoIsotopic Mass: 1321.635626; (11)Topological Polar Surface Area: 475; (12)Heavy Atom Count: 96; (13)Formal Charge: 0; (14)Complexity: 2730; (15)Isotope Atom Count: 0; (16)Defined Atom Stereocenter Count: 0; (17)Undefined Atom Stereocenter Count: 9; (18)Defined Bond Stereocenter Count: 0; (19)Undefined Bond Stereocenter Count: 0; (20)Covalently-Bonded Unit Count: 1.
3. Structure Descriptors of Nafarelin
(1)InChI: InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)
(2)InChIKey: RWHUEXWOYVBUCI-UHFFFAOYSA-N
(3)Canonical SMILES: CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8
(4)Smiles: c1(c2c(cccc2)[nH]c1)C[C@@H](NC([C@@H](Cc1c[nH]cn1)NC([C@@H]1CCC(N1)=O)=O)=O)C(N[C@@H](C(N[C@@H](Cc1ccc(O)cc1)C(N[C@@H](Cc1cc2c(cccc2)cc1)C(N[C@@H](C(N[C@@H](C(N1[C@@H](CCC1)C(NCC(N)=O)=O)=O)CCCNC(N)=N)=O)CC(C)C)=O)=O)=O)CO)=O
4. Toxicity of Nafarelin
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
women | TDLo | oral | 448ug/kg/8W-I (.448mg/kg) | Lancet. Vol. 347, Pg. 333, 1996. |