Details of the Drug

General Information of Drug (ID: DMFE3YK)

Drug Name

(-)-SNAP-5399

Synonyms

SNAP-5399

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

666.8

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C38H46N6O5
IUPAC Name: (4S)-2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
Canonical SMILES: CCC1=C([C@@H](C(=C(N1)COCCN)C(=O)NCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-])C(=O)N
InChI: InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33,42H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)/t33-/m0/s1
InChIKey: FLMJQBHJNDEDJH-XIFFEERXSA-N

Cross-matching ID

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	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

Molecular Expression Atlas (MEA)

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References

1	Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.