AO/854   Click here for help

GtoPdb Ligand ID: 13024

Synonyms: AO/854/43447428 | o-Cresolphthalein
Compound class: Synthetic organic
Comment: AO/854 is an inhibitor of BLM RecQ like helicase [1] which disrupts the BLM-DNA interaction. It has demonstrated anti-tumour effects in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 66.76
Molecular weight 346.38
XLogP 1.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC(=CC=C1O)C2(C3=CC=C(C(=C3)C)O)C4=C(C=CC=C4)C(=O)O2
Isomeric SMILES CC1=CC(=CC=C1O)C2(OC(=O)C3=C2C=CC=C3)C4=CC=C(O)C(C)=C4
InChI InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
InChI Key CPBJMKMKNCRKQB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
AO/854/43447428 | o-Cresolphthalein
Database Links Click here for help
CAS Registry No. 596-27-0 (source: PubChem)
ChEMBL Ligand CHEMBL1443546
GtoPdb PubChem SID 485206145
PubChem CID 68995
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