Details of the Drug

General Information of Drug (ID: DMIRK41)

Drug Name

NSC-57893

Synonyms

NSC-57893; MLS002667915; 7399-94-2; 4-[(1h-benzimidazol-2-ylmethyl)(formyl)amino]benzoic acid; NSC57893; AC1L6GFK; AC1Q5TWY; NCIOpen2_002368; CHEMBL599366; 4-[1H-benzimidazol-2-ylmethyl(formyl)amino]benzoic acid; CTK5D9099; DTXSID30288854; HMS3089M13; ZINC1688755; AKOS030547711

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)

295.29

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H13N3O3
IUPAC Name: 4-[1H-benzimidazol-2-ylmethyl(formyl)amino]benzoic acid
Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)CN(C=O)C3=CC=C(C=C3)C(=O)O
InChI: InChI=1S/C16H13N3O3/c20-10-19(12-7-5-11(6-8-12)16(21)22)9-15-17-13-3-1-2-4-14(13)18-15/h1-8,10H,9H2,(H,17,18)(H,21,22)
InChIKey: FSCLGIGYPFWUHQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 245689
CAS Number: 7399-94-2
TTD ID: D0G9NS

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]

------------------------------------------------------------------------------------

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.