Details of the Drug

General Information of Drug (ID: DMX41ZF)

Drug Name
T863
Synonyms
701232-20-4; DGAT-3; T863; DGAT-1 inhibitor; UNII-OF68Z8HK6V; OF68Z8HK6V; trans-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneacetic acid; T-863; 2-(4-(4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl)cyclohexyl)acetic acid; trans-4-(4-(4-amino-7,7-dimethyl-7h-pyrimido(4,5-b)(1,4)oxazin-6-yl)phenyl)cyclohexaneacetic acid; Cyclohexaneacetic acid, 4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-, trans-; Cyclohexaneacetic acid, 4-(4-(4-amino-7,7-di
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H26N4O3
IUPAC Name
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
Canonical SMILES
CC1(C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)C4CCC(CC4)CC(=O)O)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)
InChIKey
FUIYMYNYUHVDPT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9865421
CAS Number
701232-20-4
TTD ID
D02NRD
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Diacylglycerol acyltransferase 1 (DGAT1) TTF8P9I DGAT1_HUMAN Inhibitor [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Diacylglycerol acyltransferase 1 (DGAT1) DTT DGAT1 3.51E-01 -0.41 -0.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7828).
2 Acyltransferase inhibitors: a patent review (2010-present).Expert Opin Ther Pat. 2015 Feb;25(2):145-58.