Name: Mal-PEG4-VC-PAB-DMEA-Seco-Duocarmycin SA
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HIT ID:HIT212667965
Cas No:2259318-49-3
常用名:Mal-PEG4-VC-PAB-DMEA-Seco-Duocarmycin SA
常用名:Mal-PEG4-VC-PAB-DMEA-Seco-Duocarmycin SA
IUPAC:methyl (8S)-4-{[(2-{[({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12-tetraoxapentadecan-15-amido}-3-methylbutanamido]pentanamido]phenyl}methoxy)carbonyl](methyl)amino}ethyl)(methyl)carbamoyl]oxy}-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylate
IUPAC:methyl (8S)-4-{[(2-{[({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12-tetraoxapentadecan-15-amido}-3-methylbutanamido]pentanamido]phenyl}methoxy)carbonyl](methyl)amino}ethyl)(methyl)carbamoyl]oxy}-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H,6H,7H,8H-pyrrolo[3,2-e]indole-2-carboxylate
InChI key:OUKLXONEOKZQFG-YUOCBUPLSA-N

分子式:C67H87ClN12O21
分子量:1431.95
氢键供体数 (HBD):8
氢键受体数 (HBA):18
LogP:0.60282975
SMILES:COC(=O)c1cc2c3[C@H](CCl)CN(C(=O)c4cc5cc(OC)c(OC)c(OC)c5[nH]4)c3cc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)c2[nH]1 |c:93|
SMILES:COC(=O)c1cc2c3[C@H](CCl)CN(C(=O)c4cc5cc(OC)c(OC)c(OC)c5[nH]4)c3cc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)c2[nH]1 |c:93|

Mal-PEG4-VC-PAB-DMEA-Seco-Duocarmycin SA is an antibody-drug conjugate linker that incorporates the antitumor antibiotic Duocarmycin SA, connected through the Mal-PEG4-VC-PAB-DMEA-Seco linker, for targeted cancer therapy.

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