MAL-di-EG-Val-Cit-PAB-MMAF

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HIT ID:HIT212667930
Cas No:
常用名:MAL-di-EG-Val-Cit-PAB-MMAF
IUPAC:(2S)-2-[(2R)-2-[(R)-[(2S)-1-[(3R,4S,5S)-4-[(2S)-2-[(2S)-2-({[({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[3-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethoxy}ethoxy)propanamido]-3-methylbutanamido]pentanamido]phenyl}methoxy)carbonyl](methyl)amino}(methyl)amino)-3-methylbutanamido]-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl](methoxy)methyl]propanamido]-3-phenylpropanoic acid
IUPAC:(2S)-2-[(2R)-2-[(R)-[(2S)-1-[(3R,4S,5S)-4-[(2S)-2-[(2S)-2-({[({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[3-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethoxy}ethoxy)propanamido]-3-methylbutanamido]pentanamido]phenyl}methoxy)carbonyl](methyl)amino}(methyl)amino)-3-methylbutanamido]-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl](methoxy)methyl]propanamido]-3-phenylpropanoic acid
InChI key:DVMMFORKXCZLAD-ZNEBSJEZSA-N

分子式:C73H113N13O19
分子量:1476.779
氢键供体数 (HBD):9
氢键受体数 (HBA):19
LogP:1.8299495
SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |c:76|
SMILES:[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |c:76|

MAL-di-EG-Val-Cit-PAB-MMAF refers to a chemical compound that comprises the linker (MAL-di-EG-Val-Cit-PAB) and the potent blocker of tubulin polymerization (MMAF, Monomethyl auristatin F)[1].

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