Locnartecan
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
Molecular Identity
Locnartecan
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID: 135564925
2D Structure
Properties
C49H49N7O9
Molecular Formula
880.00
Molecular Weight
g/mol
879.3592
Exact Mass
Da
5.4
XLogP
Above Lipinski threshold
199
TPSA
May have limited oral absorption
4
H-Bond Donors
11
H-Bond Acceptors
1980
Complexity
SMILES
Canonical SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)CCN7C=CC8=C7C=CC(=C8)N9C(=NNC9=O)C1=CC(=C(C=C1O)O)C(C)CIsomeric SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)CCN7C=CC8=C7C=CC(=C8)N9C(=NNC9=O)C1=CC(=C(C=C1O)O)C(C)CSynonyms(20)
1472614-83-7SDC-TRAP 0063Hdc SN-38LocnartecanPEN-86656DL1J49LRSTA 12-8666PEN866HSP90-targeted SN-38 conjugate PEN-866Pen 866STA-8666STA-12-8666RefChem:800011UNII-56DL1J49LR[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
Data from PubChem (NCBI)
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