PF-04620110   Click here for help

GtoPdb Ligand ID: 7829

Compound class: Synthetic organic
Comment: PF-04620110 is a potent and selective inhibitor of diacylglycerol O-acyltransferase 1 (DGAT1) [1] and was developed as a potential treatment for obesity.
PubChem CID 46926360 shows the flat molecule without stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 118.64
Molecular weight 396.18
XLogP 3.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC1CCC(CC1)c1ccc(cc1)N1CCOc2c(C1=O)c(N)ncn2
Isomeric SMILES OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)N1CCOc2c(C1=O)c(N)ncn2
InChI InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)/t13-,14-
InChI Key GEVVQZHMFVFGLN-HDJSIYSDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1r,4r)-4-(4-{4-amino-5-oxo-5H,6H,7H,8H-pyrimido[5,4-f][1,4]oxazepin-6-yl}phenyl)cyclohexyl]acetic acid
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CAS Registry No. 1109276-89-2
ChEMBL Ligand CHEMBL1835919
GtoPdb PubChem SID 223366160
PubChem CID 46926360
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Tocris
PF 04620110
Cat. No. 5863