Details of the Drug

General Information of Drug (ID: DMCS4BL)

• Drug Name: J-104870
• Synonyms: 145-13-1; 3-Hydroxypregn-5-en-20-one; 1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)ethanon; 1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone; .DELTA.5-Pregnenolone; 5-Pregnene-3-ol-20-one; 5-Pregnen-3.beta.-ol-20-one; delta5-Pregnen-3beta-ol-20-one; Pregn-5-en-20-one, 3-hydroxy-; 3.beta.-Hydroxypregn-5-en-20-one; Pregn-5-en-20-one, 3.beta.-hydroxy-; AC1L1AKE; AC1Q1K1J; CHEMBL14116

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 555.7
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C27H33N5O4S2
  IUPAC Name: prop-2-enyl N-[3-[[[6-[(5-ethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]amino]methyl]-5-methoxyphenyl]carbamate
  Canonical SMILES: CCC1=CN=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC(=CC(=C4)OC)NC(=O)OCC=C
  InChI: InChI=1S/C27H33N5O4S2/c1-4-8-36-26(33)31-20-11-19(12-23(14-20)34-3)16-28-25-15-22(32-6-9-35-10-7-32)13-21(30-25)18-37-27-29-17-24(5-2)38-27/h4,11-15,17H,1,5-10,16,18H2,2-3H3,(H,28,30)(H,31,33)
  InChIKey: JNFARUXJNLDBCZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9807770
  TTD ID: D08VVZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide Y receptor type 1 (NPY1R)	TTRK9JT	NPY1R_HUMAN	Antagonist	[1]

References

• [1] The novel neuropeptide Y Y(1) receptor antagonist J-104870: a potent feeding suppressant with oral bioavailability. Biochem Biophys Res Commun. 1999 Dec 9;266(1):88-91.