Details of the Drug

General Information of Drug (ID: DMFMBZ9)

Drug Name

BAS-09534324

Synonyms

BAS 09534324; BAS-09534324; CHEMBL376993; AC1LM0SZ; MolPort-002-015-109; ZINC815475; BDBM50187571; STK175770; AKOS000654857; MCULE-5021008908; 2-methoxy-4-methylsulfanyl-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide; 2-methoxy-4-(methylthio)-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide; 2-methoxy-4-(methylsulfanyl)-N~1~-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide; 2-Methoxy-4-methylsulfanyl-N-(5-phenethyl-[1,3,4]thiadiazol-2-yl)-benzamide; 2-methoxy-4-(methylthio)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide

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)

385.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H19N3O2S2
IUPAC Name: 2-methoxy-4-methylsulfanyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
Canonical SMILES: COC1=C(C=CC(=C1)SC)C(=O)NC2=NN=C(S2)CCC3=CC=CC=C3
InChI: InChI=1S/C19H19N3O2S2/c1-24-16-12-14(25-2)9-10-15(16)18(23)20-19-22-21-17(26-19)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,22,23)
InChIKey: JYHRBJVBNRDAJX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1094114
TTD ID: D0A5MG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Src (SRC)	DTT	SRC	7.46E-03	-0.2	-1.24
Tyrosine-protein kinase ABL1 (ABL)	DTT	ABL1	6.28E-04	0.33	2.07

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	A combination of docking/dynamics simulations and pharmacophoric modeling to discover new dual c-Src/Abl kinase inhibitors. J Med Chem. 2006 Jun 1;49(11):3278-86.