Name: Aniline-MPB-amino-C3-PBD
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212686904
Cas No:2412923-79-4
常用名:Aniline-MPB-amino-C3-PBD
IUPAC:N-(4-aminophenyl)-4-{4-[4-(4-{[(11S)-5-methoxy-2-oxo-1,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-trien-6-yl]oxy}butanamido)-1-methyl-1H-pyrrole-2-amido]phenyl}-1-methyl-1H-pyrrole-2-carboxamide
IUPAC:N-(4-aminophenyl)-4-{4-[4-(4-{[(11S)-5-methoxy-2-oxo-1,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-trien-6-yl]oxy}butanamido)-1-methyl-1H-pyrrole-2-amido]phenyl}-1-methyl-1H-pyrrole-2-carboxamide
InChI key:IRTLLBFDZDUFNC-YTTGMZPUSA-N

分子式:C42H46N8O6
分子量:758.88
氢键供体数 (HBD):5
氢键受体数 (HBA):8
LogP:4.704433
SMILES:[H][C@@]12CCCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(cc4)-c4cc(C(=O)Nc5ccc(N)cc5)n(C)c4)n(C)c3)cc1NC2
SMILES:[H][C@@]12CCCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(cc4)-c4cc(C(=O)Nc5ccc(N)cc5)n(C)c4)n(C)c3)cc1NC2

Aniline-MPB-amino-C3-PBD is a cytotoxic agent comprised of the non-alkylating group. It is a sequence-selective DNA minor-groove binding agent.

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