VOB560 HCl
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
Molecular Identity
VOB560 HCl
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
PubChem CID: 112500313
2D Structure
Properties
C41H41ClN6O4
Molecular Formula
717.30
Molecular Weight
g/mol
716.2878
Exact Mass
Da
5.5
XLogP
Above Lipinski threshold
107
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
1300
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C=C(N1C)C2=C(C=CC(=C2)Cl)C(=O)N3CC4=CC=CC=C4CC3CN5CCOCC5)C(=O)N(C6=CC=C(C=C6)O)C7=C(N(C(=C7)C#N)C)CIsomeric SMILES
SMILES: CC1=C(C=C(N1C)C2=C(C=CC(=C2)Cl)C(=O)N3CC4=CC=CC=C4C[C@H]3CN5CCOCC5)C(=O)N(C6=CC=C(C=C6)O)C7=C(N(C(=C7)C#N)C)CSynonyms(20)
S654871644600-79-2VOB560 HClVOB560VOB-560S-654875-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamideU4AQZ7WS5Xorb1693349CHEMBL3701382S65487 HClSCHEMBL16411510SCHEMBL29373581VOB 560 [WHO-DD]BDBM161571
Data from PubChem (NCBI)
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