Name: Mal-VC-PAB-EDA-N-Ac-Calicheamicin
Rating: 5 (10 reviews)

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HIT ID:HIT219600276
Cas No:2028299-61-6
常用名:Mal-VC-PAB-EDA-N-Ac-Calicheamicin
常用名:Mal-VC-PAB-EDA-N-Ac-Calicheamicin
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-{2-[4-({2-[(1S,4E,8S,13E)-8-{[(3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(N-ethylacetamido)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-10-[(methoxycarbonyl)amino]-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-13-ylidene]ethyl}disulfanyl)-4-methylpentanamido]ethyl}carbamate
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl N-{2-[4-({2-[(1S,4E,8S,13E)-8-{[(3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(N-ethylacetamido)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-10-[(methoxycarbonyl)amino]-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-13-ylidene]ethyl}disulfanyl)-4-methylpentanamido]ethyl}carbamate
InChI key:PKBXPQVZLJRKNL-ATQIBUIRSA-N

分子式:C93H128IN11O31S3
分子量:2119.18
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](O)[C@H](NO[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@@H](C)OC1O[C@H]1C#C\C=C\C#C[C@@]2(O)CC(=O)C(NC(=O)OC)=C1\C2=C/CSSC(C)(C)CCC(=O)NCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)=O
SMILES:CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](O)[C@H](NO[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@@H](C)OC1O[C@H]1C#C\C=C\C#C[C@@]2(O)CC(=O)C(NC(=O)OC)=C1\C2=C/CSSC(C)(C)CCC(=O)NCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)=O

Mal-VC-PAB-EDA-N-Ac-Calicheamicin 是一种 ADC 药物-连接子偶联物 (Drug-Linker Conjugates for ADC)，展示出显著的抗肿瘤活性。OncoFAP-GlyPro-MMAF 由 ADC 毒素分子 Calicheamicin 和连接子构成。OncoFAP-GlyPro-MMAF 可用于合成 ADC 分子 PF-06647263。

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