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]
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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
TTD ID: D06HRY

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 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.