Details of the Drug

General Information of Drug (ID: DMROJEN)

Drug Name
SNAP-5089
Synonyms
SNAP5089; (-)-SNAP-5089; AC1NSKMU; GTPL498; SCHEMBL5165068; ZINC100002054; 2,6-Dimethyl-4alpha-(4-nitrophenyl)-5-[[3-(4,4-diphenylpiperidino)propyl]carbamoyl]-1,4-dihydro-3-pyridinecarboxylic acid methyl ester; methyl (4R)-5-[3-[4,4-di(phenyl)piperidin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate; methyl (4R)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Indication
Disease Entry ICD 11 Status REF
Heart arrhythmia BC65 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 645.2
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C36H41ClN4O5
IUPAC Name
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5.Cl
InChI
InChI=1S/C36H40N4O5.ClH/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29;/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41);1H
InChIKey
MXELDPKESKXREN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56972175
ChEBI ID
CHEMBL5483012
TTD ID
D06HRY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [2]
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Inhibitor [2]
Adrenergic receptor alpha-1D (ADRA1D) TT34BHT ADA1D_HUMAN Inhibitor [2]
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [3]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [3]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [3]
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C) TTZIFHC CAC1C_HUMAN Inhibitor [3]
Voltage-gated calcium channel alpha Cav1.3 (CACNA1D) TT7RGTM CAC1D_HUMAN Inhibitor [4]
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Molecular Expression Atlas of This Drug

The Studied Disease Heart arrhythmia
ICD Disease Classification BC65
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
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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: 498).
2 Alpha- and beta-adrenoceptors: from the gene to the clinic. 2. Structure-activity relationships and therapeutic applications. J Med Chem. 1995 Sep 15;38(19):3681-716.
3 Design and synthesis of novel dihydropyridine alpha-1a antagonists. Bioorg Med Chem Lett. 1999 Oct 4;9(19):2843-8.
4 Discovery of alpha 1a-adrenergic receptor antagonists based on the L-type Ca2+ channel antagonist niguldipine. J Med Chem. 1995 May 12;38(10):1579-81.