Details of the Drug

General Information of Drug (ID: DMT5AGJ)

Drug Name
BCTC
Synonyms
393514-24-4; N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide; CHEMBL441472; 4-(3-Chloro-2-pyridinyl)-N-[4-(1,1-dimethylethyl)phenyl]-1-piperazinecarboxamide, BCTC; SCHEMBL1269620; GTPL2460; KS-00001DIH; CTK8F0011; DTXSID90432997; MolPort-003-983-482; BCP19629; BCTC, > BDBM50133817; ZINC27109670; MFCD08690556; BN0674; AKOS024457842; TRA0012037; MCULE-6176078265; CS-5476; NCGC00370959-01; HY-19960; DA-42544; RT-011429; B-110; FT-0696667; B7520; AZ0001-0587
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 372.9
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H25ClN4O
IUPAC Name
N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C(C=CC=N3)Cl
InChI
InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
InChIKey
ROGUAPYLUCHQGK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9929425
ChEBI ID
CHEMBL441472
CAS Number
393514-24-4
TTD ID
D0P7VQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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
Transient receptor potential cation channel V1 (TRPV1) TTMI6F5 TRPV1_HUMAN Blocker [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [3]
Transient receptor potential cation channel subfamily M member 8 (TRPM8) OT7ACGYK TRPM8_HUMAN Gene/Protein Processing [4]
Transient receptor potential cation channel subfamily V member 1 (TRPV1) OTHHDR03 TRPV1_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 2460).
2 Analgesic potential of TRPV1 antagonists. Biochem Pharmacol. 2009 Aug 1;78(3):211-6.
3 Transient Receptor Potential Melastatin 8, a sensor of cold temperatures mediates expression of cyclin-dependent kinase inhibitor, p21/Cip1, a regulator of epidermal cell proliferation. J Toxicol Sci. 2022;47(3):117-123. doi: 10.2131/jts.47.117.
4 The anthelminthic drug praziquantel is a selective agonist of the sensory transient receptor potential melastatin type 8 channel. Toxicol Appl Pharmacol. 2017 Dec 1;336:55-65. doi: 10.1016/j.taap.2017.10.012. Epub 2017 Oct 18.