VNA932   

GtoPdb Ligand ID: 3537

Synonyms: VNA 932 | VNA-932
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 42.54
Molecular weight 402.12
XLogP 5.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Cc1ccn(n1)c1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2
Isomeric SMILES Cc1ccn(n1)c1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2
InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
InChI Key JXKQHDZUZGKDGO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
Synonyms
VNA 932 | VNA-932
Database Links
CAS Registry No. 220460-92-4 (source: Scifinder)
ChEMBL Ligand CHEMBL363910
GtoPdb PubChem SID 178100516
PubChem CID 5311500
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