Details of the Drug

General Information of Drug (ID: DM9WU3R)

Drug Name

Dideazaacyclotetrahydrofolic acid

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): 2

Molecular Weight (mw)

431.4

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H25N5O6
IUPAC Name: (2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
Canonical SMILES: C1=CC(=CC=C1CCCCC2=C(N=C(NC2=O)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI: InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)/t14-/m0/s1
InChIKey: LNUHUIPUTGDPDG-AWEZNQCLSA-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	Asymmetric synthesis of inhibitors of glycinamide ribonucleotide transformylase. J Med Chem. 2008 Sep 11;51(17):5441-8.