Details of the Drug

General Information of Drug (ID: DMEAGI6)

Drug Name

10-trifluoroacetyl-DDACTHF

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): 4

Molecular Weight (mw)

527.4

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C22H24F3N5O7
IUPAC Name: 2-[[4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]benzoyl]amino]pentanedioic acid
Canonical SMILES: C1=CC(=CC=C1C(CCCC2=C(N=C(NC2=O)N)N)C(=O)C(F)(F)F)C(=O)NC(CCC(=O)O)C(=O)O
InChI: InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
InChIKey: GMLVQBYTPQKEQF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycinamide ribonucleotide formyltransferase (GART)	TTEXB9Z	PUR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of a potent, nonpolyglutamatable inhibitor of glycinamide ribonucleotide transformylase. J Med Chem. 2006 May 18;49(10):2998-3002.