Details of the Drug

General Information of Drug (ID: DMW82SA)

Drug Name

NSC-154957

Synonyms

NSC-154957; NSC154957; AC1L6EF2; CHEMBL586418; 3-benzhydrylsulfanyl-2-formamidopropanoic 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): 0

Molecular Weight (mw)

315.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H17NO3S
IUPAC Name: 3-benzhydrylsulfanyl-2-formamidopropanoic acid
Canonical SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)SCC(C(=O)O)NC=O
InChI: InChI=1S/C17H17NO3S/c19-12-18-15(17(20)21)11-22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,15-16H,11H2,(H,18,19)(H,20,21)
InChIKey: QUWUQXPHWCHJIS-UHFFFAOYSA-N

Cross-matching ID

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)

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.