BCH070   

GtoPdb Ligand ID: 10614

Compound class: Synthetic organic
Comment: BCH070 is lead antimalarial drug candidate, that with further optimization shows promise as a combination therapy with artemisinin to treat multidrug-resistant malaria [1]
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 47.04
Molecular weight 423.11
XLogP 7.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)c1nc(Nc2ccc(cc2)Oc2ccccc2)c2c(n1)cccc2
Isomeric SMILES Clc1ccc(cc1)c1nc(Nc2ccc(cc2)Oc2ccccc2)c2c(n1)cccc2
InChI InChI=1S/C26H18ClN3O/c27-19-12-10-18(11-13-19)25-29-24-9-5-4-8-23(24)26(30-25)28-20-14-16-22(17-15-20)31-21-6-2-1-3-7-21/h1-17H,(H,28,29,30)
InChI Key VKLMWXASUNVKHV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
2-(4-chlorophenyl)-N-[4-(phenoxy)phenyl]quinazolin-4-amine
Database Links
GtoPdb PubChem SID 404859061
PubChem CID 1643392
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