T863   Click here for help

GtoPdb Ligand ID: 7828

Compound class: Synthetic organic
Comment: T863 is an investigational inhibitor of diacylglycerol O-acyltransferase 1 (DGAT1) and was tested pre-clinically as a potential treatment for obesity. Development appears not to have progressed to clinical trials.
PubChem CID 9865421 represents 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 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 110.69
Molecular weight 394.2
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(N)ncnc2OC1(C)C
Isomeric SMILES OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)C1=Nc2c(N)ncnc2OC1(C)C
InChI InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
InChI Key FUIYMYNYUHVDPT-HDJSIYSDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid
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CAS Registry No. 701232-20-4
ChEMBL Ligand CHEMBL473967
GtoPdb PubChem SID 223366159
PubChem CID 9865421
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