(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium

• ChemBase编号: 126191
• 分子式: C55H84N17O21S3+
• 平均质量: 1415.55176
• 单一同位素质量: 1414.51898079
• SMILES: Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H](C(c1cnc[nH]1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc1nc(cs1)c1nc(cs1)C(=O)NCCC[S+](C)C)O
• Canonical SMILES: OC[C@@H]1O[C@@H](OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O
• InChI: InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41?,42-,43-,53+,54-/m0/s1
• InChIKey: OYVAGSVQBOHSSS-QRQYLRPSSA-O

名称和登记号

名称

• IUPAC标准名: (3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium
• IUPAC传统名: (3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium
• 商标名: Blenoxane
• 别名: Bleomycin

登记号

• CAS号: 11056-06-7
• PubChem SID: 162220532
• PubChem CID: 456190
• ATC码: L01DC01
• CHEMBL: 403664
• Chemspider ID: 401687
• DrugBank ID: DB00290
• KEGG ID: D07535
• 美国药典/FDA物质标识码: 40S1VHN69B
• 维基百科标题: Bleomycin
• Medline Plus: a682125

理论计算性质

• Acid pKa: 11.34357
• 质子受体: 28
• 质子供体: 20
• LogD (pH = 5.5): -9.303759
• LogD (pH = 7.4): -8.932185
• Log P: -9.710223
• 摩尔折射率: 344.1594 cm^3
• 极化性: 132.3702 Å^3
• 极化表面积: 627.07 Å^2
• 可自由旋转的化学键: 36
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: intravenous, intramuscular, subcutaneous, intrapleural, intratumoral
• 生物利用度: well absorbed
• 排泄: renal (60-70%)
• 半衰期: 2 hours
• 法定药品分级: Rx-only (US)
• 妊娠期药物分类: D (US)