Afeletecan Hydrochloride
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate;hydrochloride
Molecular Identity
Afeletecan Hydrochloride
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate;hydrochloride
PubChem CID: 9962982
2D Structure
Properties
C45H50ClN7O11S
Molecular Formula
932.40
Molecular Weight
g/mol
931.2978
Exact Mass
Da
268
TPSA
May have limited oral absorption
7
H-Bond Donors
14
H-Bond Acceptors
1840
Complexity
SMILES
Canonical SMILES
SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C(C(C)C)NC(=O)C(CC6=CN=CN6)NC(=S)NC7=CC=C(C=C7)OC8C(C(C(C(O8)C)O)OC)O.ClIsomeric SMILES
SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=S)NC7=CC=C(C=C7)O[C@@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)OC)O.ClSynonyms(20)
Afeletecan hydrochloride215604-74-3BAY 56-3722DTJ7VPW43JBAY-563722BAY56-3722BAY 38-3441L-Valine, N-(((4-((6-deoxy-3-O-methyl-beta-L-galactopyranosyl)oxy)phenyl)amino)thioxomethyl)-L-histidyl-, (4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-4-yl ester, hydrochloride (1:1)L-Valine, N-(((4-((6-deoxy-3-O-methyl-beta-L-galactopyranosyl)oxy)phenyl)amino)thioxomethyl)-L-histidyl-, (4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-4-yl ester, monohydrochlorideRefChem:109999BAY383441BAY 383441BAY-383441BAY-38-3441Camptothecin Glycoconjugate BAY 38-3441
Data from PubChem (NCBI)
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