Details of the Drug

General Information of Drug (ID: DMP2DNS)

Drug Name
Rambazole
Synonyms
Talarozole; 201410-53-9; R-115866; N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl)phenyl)benzo[d]thiazol-2-amine; R115866; CHEMBL459505; C21H23N5S; Rambazole (TN); Talarozole (USAN/INN); Talarozole [USAN:INN]; R 115866; N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl)phenyl)-2-benzothiazolamine; Talarozole pound> SCHEMBL721201; CHEBI:102167; MolPort-018-666-712; SNFYYXUGUBUECJ-UHFFFAOYSA-N; BCP28256; BCP21218; BDBM50253810; 0328AB; AKOS005067289; DB13083; CS-1343; NCGC00378894-01; HY-14531; AX8224298; D09385; W-5674; MEN13510
Indication
Disease Entry ICD 11 Status REF
Psoriasis vulgaris EA90 Phase 2 [1]
Asthma CA23 Investigative [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 377.5
Topological Polar Surface Area (xlogp) 6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H23N5S
IUPAC Name
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine
Canonical SMILES
CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4
InChI
InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
InChIKey
SNFYYXUGUBUECJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9799888
ChEBI ID
CHEBI:102167
CAS Number
201410-53-9
DrugBank ID
DB13083
TTD ID
D0AA6Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytochrome P450 26 (CYP26A1) TTD7Q0R CP26A_HUMAN Inhibitor [1]
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Psoriasis vulgaris
ICD Disease Classification EA90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-K receptor (TACR2) DTT TACR2 1.39E-02 -0.17 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for psoriasis. Expert Opin Emerg Drugs. 2009 Mar;14(1):145-63.
2 Pharmacology of an original and selective nonpeptide antagonist ligand for the human tachykinin NK2 receptor. Eur J Pharmacol. 2005 Jun 1;516(2):104-11.
3 Antagonist profile of ibodutant at the tachykinin NK2 receptor in guinea pig isolated bronchi. Eur J Pharmacol. 2013 Nov 15;720(1-3):180-5.
4 Peptidomimetic C5a receptor antagonists with hydrophobic substitutions at the C-terminus: increased receptor specificity and in vivo activity. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5088-92.
5 Emerging drugs for postoperative ileus. Expert Opin Emerg Drugs. 2007 Nov;12(4):619-26.
6 Characterization of species-related differences in the pharmacology of tachykinin NK receptors 1, 2 and 3. Biochem Pharmacol. 2009 May 1;77(9):1522-30.
7 Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.
8 Effects of FK224, a novel compound NK1 and NK2 receptor antagonist, on airway constriction and airway edema induced by neurokinins and sensory nerv... J Pharmacol Exp Ther. 1992 Jul;262(1):403-8.
9 Dual tachykinin NK1/NK2 antagonist DNK333 inhibits neurokinin A-induced bronchoconstriction in asthma patients. Eur Respir J. 2004 Jan;23(1):76-81.
10 Effect of an NK1/NK2 receptor antagonist on airway responses and inflammation to allergen in asthma. Am J Respir Crit Care Med. 2007 Mar 1;175(5):450-7.
11 Pharmacokinetics and metabolism of a sulphamide NK2 antagonist in rat, dog and human. Xenobiotica. 2000 Jun;30(6):627-42.
12 Pharmacologic evaluation of neurokinin-2 receptor antagonists in the guinea pig respiratory tract. Am J Vet Res. 2004 Jul;65(7):984-91.
13 Novel azolyl-(phenylmethyl)]aryl/heteroarylamines: potent CYP26 inhibitors and enhancers of all-trans retinoic acid activity in neuroblastoma cells. Bioorg Med Chem. 2008 Sep 1;16(17):8301-13.
14 Novel retinoic acid metabolism blocking agents endowed with multiple biological activities are efficient growth inhibitors of human breast and pros... J Med Chem. 2004 Dec 30;47(27):6716-29.