Details of the Drug

General Information of Drug (ID: DMV8MKP)

• Drug Name: A-315456
• Synonyms: CHEMBL362863; N-[3-(cyclohexylidene(1H-imidazol-4-ylmethyl)phenyl]ethanesulfonamide; NCGC00015076-01; AC1O7FZN; Lopac-A-6351; Lopac0_000059; MLS002153477; CTK8F7477; HMS3370M22; HMS3260K19; HMS2235H14; ZINC9229227; Tox21_500059; BDBM50160163; LP00059; CCG-204154; NCGC00093573-02; NCGC00015076-03; NCGC00093573-01; NCGC00015076-02; NCGC00260744-01; NCGC00015076-04; SMR001230830; EU-0100059; A-315456, > A 6351; SR-01000076218; SR-01000076218-1

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 345.5
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H23N3O2S
  IUPAC Name: N-[3-[cyclohexylidene(1H-imidazol-5-yl)methyl]phenyl]ethanesulfonamide
  Canonical SMILES: CCS(=O)(=O)NC1=CC=CC(=C1)C(=C2CCCCC2)C3=CN=CN3
  InChI: InChI=1S/C18H23N3O2S/c1-2-24(22,23)21-16-10-6-9-15(11-16)18(17-12-19-13-20-17)14-7-4-3-5-8-14/h6,9-13,21H,2-5,7-8H2,1H3,(H,19,20)
  InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6603710
  TTD ID: D0A0JU

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]

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

References

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