Details of the Drug

General Information of Drug (ID: DMBS8N9)

Drug Name

BAS-0338876

Synonyms

BAS-0338876; CHEMBL206046; BDBM50187566

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)

435.3

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H14IN3OS
IUPAC Name: 4-iodo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
Canonical SMILES: C1=CC=C(C=C1)CCC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI: InChI=1S/C17H14IN3OS/c18-14-9-7-13(8-10-14)16(22)19-17-21-20-15(23-17)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21,22)
InChIKey: ISVOIGTWCBLSQY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Tyrosine-protein kinase ABL1 (ABL)	DTT	ABL1	6.28E-04	0.33	2.07

Molecular Expression Atlas (MEA)

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References

1	Discovery and SAR of 1,3,4-thiadiazole derivatives as potent Abl tyrosine kinase inhibitors and cytodifferentiating agents. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1207-11.