Details of the Drug

General Information of Drug (ID: DMK07MI)

Drug Name
L-(cis)-diltiazem
Synonyms
L-cis-diltiazem; CHEBI:82813; [(2R,3R)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate; L-(cis)-diltiazem; ent-diltiazem; cis-3-Acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one; (-)-cis-diltiazem; Lopac-D-2521; BSPBio_001357; SCHEMBL676914; GTPL2349; AC1L54N5; CHEMBL1397935; ZINC601259; HMS1791D19; HMS1989D19; NCGC00016818-04; NCGC00015332-01; NCGC00163133-03; NCGC00015332-02; NCGC00016818-01; CAS-33286-22-5; BRD-K81029756-001-02-8
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): 0 Molecular Weight (mw) 414.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H26N2O4S
IUPAC Name
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Canonical SMILES
CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
InChIKey
HSUGRBWQSSZJOP-LEWJYISDSA-N
Cross-matching ID
PubChem CID
198107
ChEBI ID
CHEMBL82813
CAS Number
56209-45-1
TTD ID
D00YNI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclic nucleotide-gated channel alpha-1 (CNGA1) TTHIQMC CNGA1_HUMAN Blocker (channel blocker) [2]
Cyclic nucleotide-gated channel alpha-2 (CNGA2) TT8SJGB CNGA2_HUMAN Blocker (channel blocker) [3]
Cyclic nucleotide-gated channel alpha-3 (CNGA3) TTW0QOV CNGA3_HUMAN Inhibitor [4]
Cyclic nucleotide-gated channel beta-3 (CNGB3) TT0LJCG CNGB3_HUMAN Blocker (channel blocker) [5]
Voltage-gated calcium channel alpha Cav1.4 (CACNA1F) TTJ0SO4 CAC1F_HUMAN Inhibitor (gating inhibitor) [6]
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: 2349).
2 A new subunit of the cyclic nucleotide-gated cation channel in retinal rods. Nature. 1993 Apr 22;362(6422):764-7.
3 Primary structure and functional expression of a cyclic nucleotide-activated channel from olfactory neurons. Nature. 1990 Sep 13;347(6289):184-7.
4 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. (Target id: 396).
5 Molecular cloning and functional characterization of a new modulatory cyclic nucleotide-gated channel subunit from mouse retina. J Neurosci. 2000 Feb 15;20(4):1324-32.
6 Functional characterization of the L-type Ca2+ channel Cav1.4alpha1 from mouse retina. Invest Ophthalmol Vis Sci. 2004 Feb;45(2):708-13.