Details of the Drug

General Information of Drug (ID: DMH684Q)

Drug Name

NSC-138419

Synonyms

NSC-138419; NSC138419; n-[4-(methylamino)benzoyl]glutamic acid; AC1Q5SG8; AC1L5YW4; SCHEMBL5925511; CHEMBL591443; CTK1H0013; 2-[(4-methylaminobenzoyl)amino]pentanedioic acid; A816490; 2-[[4-(methylamino)benzoyl]amino]pentanedioic acid; 2-[[4-(methylamino)phenyl]carbonylamino]pentanedioic acid; 2-[[[4-(methylamino)phenyl]-oxomethyl]amino]pentanedioic acid

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)

280.28

Topological Polar Surface Area (xlogp)

0.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C13H16N2O5
IUPAC Name: 2-[[4-(methylamino)benzoyl]amino]pentanedioic acid
Canonical SMILES: CNC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O
InChI: InChI=1S/C13H16N2O5/c1-14-9-4-2-8(3-5-9)12(18)15-10(13(19)20)6-7-11(16)17/h2-5,10,14H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKey: UFBUCKLNZUNJHS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 283555
CAS Number: 52980-68-4
TTD ID: D03PWU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA [cytosine-5]-methyltransferase (DNMT)	TTHVCUP	NOUNIPROTAC	Inhibitor	[1]
DNA [cytosine-5]-methyltransferase 3B (DNMT3B)	TT6VZ78	DNM3B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation. Bioorg Med Chem. 2010 Jan 15;18(2):822-9.
2	DNA methyltransferase inhibitors: an updated patent review (2012-2015).Expert Opin Ther Pat. 2016 Sep;26(9):1017-30.
3	Constrained (l-)-S-adenosyl-l-homocysteine (SAH) analogues as DNA methyltransferase inhibitors. Bioorg Med Chem Lett. 2009 May 15;19(10):2742-6.
4	The DNA methyltransferase inhibitors azacitidine, decitabine and zebularine exert differential effects on cancer gene expression in acute myeloid l... Leukemia. 2009 Jun;23(6):1019-28.
5	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)