CID16020046   Click here for help

GtoPdb Ligand ID: 6577

Synonyms: CID 16020046
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 4
Topological polar surface area 106.52
Molecular weight 425.14
XLogP 5.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cccc(c1)C1N(c2ccc(cc2)C(=O)O)C(=O)c2c1c(n[nH]2)c1ccc(cc1)C
Isomeric SMILES Oc1cccc(c1)C1N(c2ccc(cc2)C(=O)O)C(=O)c2c1c(n[nH]2)c1ccc(cc1)C
InChI InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)
InChI Key VGUQVYZXABOXCX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
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CID 16020046
Database Links Click here for help
CAS Registry No. 834903-43-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1341792
GtoPdb PubChem SID 178103191
PubChem CID 16020046
Search Google for chemical match using the InChIKey VGUQVYZXABOXCX-UHFFFAOYSA-N
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Wikipedia CID-16020046

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Tocris
CID 16020046
Cat. No. 4959