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| CAS No.: | 110267-81-7 |
|---|---|
| Name: | Amrubicin |
| Molecular Structure: | |
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| Formula: | C25H25NO9 |
| Molecular Weight: | 483.475 |
| Synonyms: | 5,12-Naphthacenedione,9-acetyl-9-amino-7-[(2-deoxy-b-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-,(7S,9S)-; |
| Density: | 1.6 g/cm3 |
| Melting Point: | 172-174 °C |
| Boiling Point: | 717.8 °C at 760 mmHg |
| Flash Point: | 387.9 °C |
| PSA: | 176.61000 |
| LogP: | 1.33210 |
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Specification
1. Introduction of Amrubicin
Amrubicin is one kind of Pharmaceuticals. Amrubicin systematic name is (1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2-deoxy-β-D-erythro-pentopyranoside. Additionally, its product categories are Carbohydrates & Derivatives; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. Its Classification Code is Antineoplastic; Antineoplastic Agents. Amrubicin can soluble in Chloroform.
2. Properties of Amrubicin
Physical properties about Amrubicin are:
(1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 25.59; (6)ACD/BCF (pH 7.4): 26.47; (7)ACD/KOC (pH 5.5): 278.33; (8)ACD/KOC (pH 7.4): 287.93; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 109.83 Å2; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 119.01 cm3; (15)Molar Volume: 301.1 cm3; (16)Polarizability: 47.17×10-24cm3; (17)Surface Tension: 95.4 dyne/cm; (18)Density: 1.6 g/cm3; (19)Flash Point: 387.9 °C; (20)Enthalpy of Vaporization: 110.12 kJ/mol; (21)Boiling Point: 717.8 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-21 mmHg at 25°C.
3. Structure Descriptors of Amrubicin
(1)SMILES: O=C2c1c(O)c5c(c(O)c1C(=O)c3ccccc23)C[C@](C(=O)C)(N)C[C@@H]5O[C@@H]4OC[C@@H](O)[C@@H](O)C4
(2)InChI: InChI=1/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
(3)InChIKey: VJZITPJGSQKZMX-XDPRQOKABQ
(4)Std. InChI: InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
(5)Std. InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-N
4. Uses of Amrubicin
Amrubicin can be used to manufacture Antineoplastic drug. In other words, this API is successfully used in small cells lung cancer treatment (one of the most powerful anticancer agents with low cardio-toxicity) and it is also tested on other types of cancer (blood cancer, prostate cancer etc).
Amrubicin is marketed in Japan since 2002 by Sumitomo Pharmaceuticals under the brand name Calsed. Amrubicin acts by inhibiting topoisomerase II, and has been compared in clinical trials with topotecan, a Topoisomerase I inhibitor.