Vc-seco-DUBA | CAS 1345681-58-4

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HIT ID:HIT212668030
Cas No:1345681-58-4
常用名:Vc-seco-DUBA
IUPAC:2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethyl N-[(1S)-1-{[(1S)-4-(carbamoylamino)-1-[(4-{[({2-[({[(1S)-1-(chloromethyl)-3-[6-(4-hydroxybenzamido)imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1H,2H,3H-benzo[e]indol-5-yl]oxy}carbonyl)[2-(2-hydroxyethoxy)ethyl]amino]ethyl}(methyl)carbamoyl)oxy]methyl}phenyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]carbamate
IUPAC:2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethyl N-[(1S)-1-{[(1S)-4-(carbamoylamino)-1-[(4-{[({2-[({[(1S)-1-(chloromethyl)-3-[6-(4-hydroxybenzamido)imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1H,2H,3H-benzo[e]indol-5-yl]oxy}carbonyl)[2-(2-hydroxyethoxy)ethyl]amino]ethyl}(methyl)carbamoyl)oxy]methyl}phenyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]carbamate
InChI key:RFQYSAASDBNNDZ-UCGHAGIGSA-N

分子式:C65H75ClN12O17
分子量:1331.83
氢键供体数 (HBD):8
氢键受体数 (HBA):15
LogP:3.2797558
SMILES:CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCO)C(=O)Oc2cc3N(C[C@@H](CCl)c3c3c(C)cccc23)C(=O)c2cn3cc(NC(=O)c4ccc(O)cc4)ccc3n2)cc1 |c:16|
SMILES:CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCO)C(=O)Oc2cc3N(C[C@@H](CCl)c3c3c(C)cccc23)C(=O)c2cn3cc(NC(=O)c4ccc(O)cc4)ccc3n2)cc1 |c:16|

Vc-seco-DUBA is a drug-linker conjugate for ADC with potent antitumor activity by using DUBA (DNA alkylating agent), linked via the ADC linker Vc-seco[1].

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