Details of the Drug

General Information of Drug (ID: DMD0LCA)

Drug Name
azidopine
Synonyms
Azidopine; 90523-31-2; AC1LCUW1; NSC617999; CHEBI:2952; CHEMBL1993397; NSC-617999; O5-[2-[(4-azidobenzoyl)amino]ethyl] O3-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate; GTPL6980; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-, 2-((4-azidobenzoyl)amino)ethyl ethyl ester; NCI60_005410; C11282; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2-[(4-azidobenzoyl)amino]ethyl ethyl ester (9CI)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 557.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C27H26F3N5O5
IUPAC Name
5-O-[2-[(4-azidobenzoyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Canonical SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCCNC(=O)C3=CC=C(C=C3)N=[N+]=[N-])C)C
InChI
InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)
InChIKey
SWMHKFTXBOJETC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
656406
ChEBI ID
CHEMBL2952
CAS Number
90523-31-2
TTD ID
D0D6PC
VARIDT ID
DR01273
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav1.3 (CACNA1D) TT7RGTM CAC1D_HUMAN Inhibitor (gating inhibitor) [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Protein Interaction/Cellular Processes [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: 6980).
2 Expression and 1,4-dihydropyridine-binding properties of brain L-type calcium channel isoforms. Mol Pharmacol. 2009 Feb;75(2):407-14.
3 Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.
4 The molecular basis of the action of disulfiram as a modulator of the multidrug resistance-linked ATP binding cassette transporters MDR1 (ABCB1) and MRP1 (ABCC1). Mol Pharmacol. 2004 Mar;65(3):675-84.