Details of the Drug

General Information of Drug (ID: DMC0FLB)

Drug Name

BAS-01047655

Synonyms

BAS-01047655; CHEMBL380706; AC1LKNKS; MolPort-001-663-455; MolPort-019-782-693; ZINC12376560; STK392633; BDBM50187570; AKOS000548089; MCULE-2522435117; ST033733; BAS 01047655; AK-968/37005047; A2180/0091610; 4-[2-(benzyloxy)benzylidene]-1-phenyl-3,5-pyrazolidinedione; 4-(2-Benzyloxy-benzylidene)-1-phenyl-pyrazolidine-3,5-dione; 4-(2-(benzyloxy)benzylidene)-1-phenylpyrazolidine-3,5-dione; (4Z)-4-[2-(benzyloxy)benzylidene]-1-phenylpyrazolidine-3,5-dione

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)

370.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H18N2O3
IUPAC Name: (4Z)-1-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
Canonical SMILES: C1=CC=C(C=C1)COC2=CC=CC=C2/C=C\\3/C(=O)NN(C3=O)C4=CC=CC=C4
InChI: InChI=1S/C23H18N2O3/c26-22-20(23(27)25(24-22)19-12-5-2-6-13-19)15-18-11-7-8-14-21(18)28-16-17-9-3-1-4-10-17/h1-15H,16H2,(H,24,26)/b20-15-
InChIKey: NDWMSBYUWXNXGT-HKWRFOASSA-N

Cross-matching ID

PubChem CID: 1021453
TTD ID: D0LP2M

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

Molecular Expression Atlas (MEA)

MEA Detail

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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.