AZ10417808   Click here for help

GtoPdb Ligand ID: 5143

Synonyms: AZ 10417808 | AZ-10417808
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 130.02
Molecular weight 433.03
XLogP 5.87
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C=CCNC(=O)c1cc(cc2c1[nH]c(Nc1ccc(c(c1)Cl)Cl)nc2=O)[N+](=O)[O-]
Isomeric SMILES C=CCNC(=O)c1cc(cc2c1[nH]c(Nc1ccc(c(c1)Cl)Cl)nc2=O)[N+](=O)[O-]
InChI InChI=1S/C18H13Cl2N5O4/c1-2-5-21-16(26)11-7-10(25(28)29)8-12-15(11)23-18(24-17(12)27)22-9-3-4-13(19)14(20)6-9/h2-4,6-8H,1,5H2,(H,21,26)(H2,22,23,24,27)
InChI Key VUBILPOZTRGZJK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(3,4-dichlorophenyl)amino]-6-nitro-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinazoline-8-carboxamide
Synonyms Click here for help
AZ 10417808 | AZ-10417808
Database Links Click here for help
CAS Registry No. 331645-84-2
ChEMBL Ligand CHEMBL586058
GtoPdb PubChem SID 178101835
PubChem CID 16759160
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