Name: MC-VC(S)-PABQ-Tubulysin M
Rating: 5 (10 reviews)

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HIT ID:HIT212668000
Cas No:2055896-86-9
常用名:MC-VC(S)-PABQ-Tubulysin M
别名:MC-Val-Cit-PAB-tubulysin5a
IUPAC:(2R)-2-{[(1R,2S)-1-{[(1R,3R)-1-(acetyloxy)-1-(4-{[(2R,4S)-4-carboxy-4-methyl-1-phenylbutan-2-yl]carbamoyl}-1,3-thiazol-2-yl)-4-methylpentan-3-yl](methyl)carbamoyl}-2-methylbutyl]carbamoyl}-1-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-1-methylpiperidin-1-ium
IUPAC:(2R)-2-{[(1R,2S)-1-{[(1R,3R)-1-(acetyloxy)-1-(4-{[(2R,4S)-4-carboxy-4-methyl-1-phenylbutan-2-yl]carbamoyl}-1,3-thiazol-2-yl)-4-methylpentan-3-yl](methyl)carbamoyl}-2-methylbutyl]carbamoyl}-1-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-1-methylpiperidin-1-ium
InChI key:OWARBGQOUIOHOW-DAJRUHBHSA-O

分子式:C66H96N11O13S
分子量:1283.62
氢键供体数 (HBD):8
氢键受体数 (HBA):13
LogP:1.2566324
SMILES:[H][C@](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)([C@@H](C)CC)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C |c:44|
SMILES:[H][C@](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)([C@@H](C)CC)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C |c:44|

MC-Val-Cit-PAB-tubulysin5a is a drug-linker conjugate for ADC with potent antitumor activity by using tubulysin5a (a tubulin inhibitor), linked via the ADC linker MC-Val-Cit-PAB.

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