Details of the Drug

General Information of Drug (ID: DM6R4X8)

Drug Name
BAS-00672722
Synonyms BAS-00672722; CHEMBL207360; AC1LKX7K; BDBM50187572; 4-(3-(benzyloxy)benzylidene)-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
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): 1 Molecular Weight (mw) 439.3
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H16Cl2N2O3
IUPAC Name
(4Z)-1-(3,4-dichlorophenyl)-4-[(3-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(=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H16Cl2N2O3/c24-20-10-9-17(13-21(20)25)27-23(29)19(22(28)26-27)12-16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,26,28)/b19-12-
InChIKey
OSJPWEILZQFNPI-UNOMPAQXSA-N
Cross-matching ID
PubChem CID
1075248
TTD ID
D07LYJ

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]
Molecular Interaction Atlas (MIA) 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) 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.