INCB13739   Click here for help

GtoPdb Ligand ID: 12121

Synonyms: Compound 39 [PMID: 35537608]
Compound class: Synthetic organic
Comment: INCB13739 is an orally bioavailable, nonsteroidal inhibitor of 11β-hydroxysteroid dehydrogenase 1 (11-βHSD1; HSD11B1) [1]. It is a clinical lead for the control of glucose levels in the treatment of type 2 diabetes mellitus.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 88.6
Molecular weight 467.18
XLogP 3.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)c1ccc(cn1)c1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1
Isomeric SMILES N(C)C(=O)c1ccc(cn1)c1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1
InChI InChI=1S/C28H25N3O4/c1-29-24(32)23-11-8-19(16-30-23)18-6-9-20(10-7-18)27(12-13-27)26(34)31-15-14-28(17-31)22-5-3-2-4-21(22)25(33)35-28/h2-11,16H,12-15,17H2,1H3,(H,29,32)/t28-/m0/s1
InChI Key BDQCDIWFPIDPQU-NDEPHWFRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-methyl-5-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide
Synonyms Click here for help
Compound 39 [PMID: 35537608]
Database Links Click here for help
GtoPdb PubChem SID 472319243
PubChem CID 66662059
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UniChem Connectivity Search for chemical match using the InChIKey BDQCDIWFPIDPQU-NDEPHWFRSA-N