Duocarmazine
[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
Molecular Identity
Duocarmazine
[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
PubChem CID: 88899540
2D Structure
Properties
C65H75ClN12O17
Molecular Formula
1331.80
Molecular Weight
g/mol
1330.5062
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
374
TPSA
May have limited oral absorption
8
H-Bond Donors
18
H-Bond Acceptors
2630
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C(=CC=C1)C(=CC3=C2C(CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCOIsomeric SMILES
SMILES: CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCOSynonyms(20)
Vc-seco-duba1345681-58-4DuocarmazineDuocarmazine [USAN]SYD980DY9HDN3I6SDuocarmazine (USAN)UNII-DY9HDN3I6SL-Ornithinamide, N-((2-(2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethoxy)ethoxy)carbonyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(7-((((1S)-1-(chloromethyl)-2,3-dihydro-3-((6-((4-hydroxybenzoyl)amino)imidazo(1,2-a)pyridin-2-yl)carbonyl)-9-methyl-1H-benz(E)indol-5L-ORNITHINAMIDE, N-((2-(2-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)ETHOXY)ETHOXY)CARBONYL)-L-VALYL-N5-(AMINOCARBONYL)-N-(4-(7-((((1S)-1-(CHLOROMETHYL)-2,3-DIHYDRO-3-((6-((4-HYDROXYBENZOYL)AMINO)IMIDAZO(1,2-A)PYRIDIN-2-YL)CARBONYL)-9-METHYL-1H-BENZ(E)INDOL-5-YL)OXY)CARBONYL)-12-HYDROXY-4-METHYL-3-OXO-2,10-DIOXA-4,7-DIAZADODEC-1-YL)PHENYL)-RefChem:135989[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate(S)-1-(Chloromethyl)-3-(6-(4-hydroxybenzamido)imidazo[1,2-a]pyridine-2-carbonyl)-9-methyl-2,3-dihydro-1H-benzo[e]indol-5-yl (2-((((4-((2S,5S)-13-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5-isopropyl-4,7-dioxo-2-(3-ureidopropyl)-8,11-dioxa-3,6-diazatridecanamido)benzyl)oxy)carbonyl)(methyl)amino)ethyl)(2-(2-hydroxyethoxy)ethyl)carbamate4-((2S,5S)-13-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5-isopropyl-4,7-dioxo-2-(3-ureidopropyl)-8,11-dioxa-3,6-diazatridecanamido)benzyl (2-(((((S)-1-(chloromethyl)-3-(6-(4-hydroxybenzamido)imidazo[1,2-a]pyridine-2-carbonyl)-9-methyl-2,3-dihydro-1H-benzo[e]indol-5-yl)oxy)carbonyl)(2-(2-hydroxyethoxy)ethyl)amino)ethyl)(methyl)carbamateDuocarmazine (Vc-seco-DUBA)
Data from PubChem (NCBI)
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