Details of the Drug

General Information of Drug (ID: DMP6XL9)

Drug Name
[3H](+)-cis-diltiazem
Synonyms [3H]-(+)-cis-diltiazem
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
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Canonical SMILES
CC(=O)OC1C(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
InChIKey
HSUGRBWQSSZJOP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3076
ChEBI ID
CHEMBL82814
CAS Number
34933-06-7
TTD ID
D04ALU
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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 Cav1.1 (CACNA1S) TT94HRF CAC1S_HUMAN Inhibitor (gating inhibitor) [2]
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C) TTZIFHC CAC1C_HUMAN Inhibitor (gating inhibitor) [3]
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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: 2512).
2 High-affinity binding of DTZ323, a novel derivative of diltiazem, to rabbit skeletal muscle L-type Ca++ channels. J Pharmacol Exp Ther. 1997 Apr;281(1):173-9.
3 SR 33557, a novel calcium entry blocker. II. Interactions with 1,4-dihydropyridine, phenylalkylamine and benzothiazepine binding sites in rat heart sarcolemmal membranes. J Pharmacol Exp Ther. 1990 Nov;255(2):600-7.