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]
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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: CHEBI:93069
CAS Number: 184241-44-9
TTD ID: D04KWH

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.