Details of the Drug

General Information of Drug (ID: DMVX9I0)

Drug Name
Des-Arg(9)-[Leu(8)]-BK
Synonyms
5-Chloro-4-(N-(cyclopropyl)methyl-N-propylamino)-2-methyl-6-(2,4,6-trichlorophenyl)aminopyridine; NBI 27914; NBI27914; NBI-27914; CHEMBL45281; SR-01000075865; Tocris-1591; Lopac-N-3911; AC1L41YH; Lopac0_000493; MLS000860080; cid_176157; GTPL3512; SCHEMBL16606734; CHEBI:93069; DTXSID20171549; HMS3261D07; HMS3371C20; HMS2230I15; ZINC2511843; Tox21_500493; BDBM50054245; CCG-204584; API0008466; LP00493; 2-methyl-4-(N-propyl-N-cycloproanemethylamino)-5-chloro-6-(2,4,6-trichloranilino)pyrimidine; NCGC00261178-01; NCGC00015737-05
Indication
Disease Entry ICD 11 Status REF
Depression 6A70-6A7Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 434.2
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H20Cl4N4
IUPAC Name
5-chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
Canonical SMILES
CCCN(CC1CC1)C2=NC(=NC(=C2Cl)NC3=C(C=C(C=C3Cl)Cl)Cl)C
InChI
InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
InChIKey
KNADXBVKFAUMCR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
176157
ChEBI ID
CHEMBL45281
CAS Number
184241-44-9
TTD ID
D04KWH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B1 bradykinin receptor (BDKRB1) TTG5QIA BKRB1_HUMAN Antagonist [2]
Corticotropin-releasing factor receptor 1 (CRHR1) TT7EFHR CRFR1_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Depression
ICD Disease Classification 6A70-6A7Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Corticotropin-releasing factor receptor 1 (CRHR1) DTT CRHR1 7.70E-01 -0.02 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3512).
2 Evidence for the participation of kinins in Freund's adjuvant-induced inflammatory and nociceptive responses in kinin B1 and B2 receptor knockout mice. Neuropharmacology. 2001 Dec;41(8):1006-12.
3 A review of drug options in age-related macular degeneration therapy and potential new agents. Expert Opin Pharmacother. 2006 Dec;7(17):2355-68.