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]
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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

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.