Details of the Drug

General Information of Drug (ID: DMNE5H7)

Drug Name
4-(Bis(2-chloroethyl)amino)-N-p-tolylbenzamide
Synonyms CHEMBL601040; 4-(Bis(2-chloroethyl)amino)-N-p-tolylbenzamide
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): 0 Molecular Weight (mw) 351.3
Topological Polar Surface Area (xlogp) 4.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H20Cl2N2O
IUPAC Name
4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide
Canonical SMILES
CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C18H20Cl2N2O/c1-14-2-6-16(7-3-14)21-18(23)15-4-8-17(9-5-15)22(12-10-19)13-11-20/h2-9H,10-13H2,1H3,(H,21,23)
InChIKey
YUHSPIYJWBBMHU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46207013
TTD ID
D01OKF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ERBB2 messenger RNA (HER2 mRNA) TTR5TV4 ERBB2_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
ERBB2 messenger RNA (HER2 mRNA) DTT ERBB2 3.50E-77 0.49 1.12
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, biological evaluation and molecular docking studies of amide-coupled benzoic nitrogen mustard derivatives as potential antitumor agents. Bioorg Med Chem. 2010 Jan 15;18(2):880-6.
2 Identification of genotype-correlated sensitivity to selective kinase inhibitors by using high-throughput tumor cell line profiling. Proc Natl Acad Sci U S A. 2007 Dec 11;104(50):19936-41.
3 Preclinical pharmacokinetics and in vitro metabolism of BMS-690514, a potent inhibitor of EGFR and VEGFR2. J Pharm Sci. 2010 Aug;99(8):3579-93.
4 Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors. J Med Chem. 2006 Feb 23;49(4):1271-81.
5 Discovery of a (1H-benzoimidazol-2-yl)-1H-pyridin-2-one (BMS-536924) inhibitor of insulin-like growth factor I receptor kinase with in vivo antitum... J Med Chem. 2005 Sep 8;48(18):5639-43.
6 Discovery of a series of 2,5-diaminopyrimidine covalent irreversible inhibitors of Bruton's tyrosine kinase with in vivo antitumor activity. J Med Chem. 2014 Jun 26;57(12):5112-28.
7 Synthesis and evaluation of geldanamycin-estradiol hybrids. Bioorg Med Chem Lett. 1999 May 3;9(9):1233-8.
8 Tyrosine kinase inhibitors. 19. 6-Alkynamides of 4-anilinoquinazolines and 4-anilinopyrido[3,4-d]pyrimidines as irreversible inhibitors of the erbB... J Med Chem. 2006 Feb 23;49(4):1475-85.