Details of the Drug

General Information of Drug (ID: DMLRM9Z)

• Drug Name: 5-Pyridin-3-yl-1,3-dihydro-2H-indol-2-one
• Synonyms: CHEMBL459071; 5-Pyridin-3-yl-1,3-dihydro-2H-indol-2-one; 5-(pyrid-3-yl)-2h-indolin-2-one; SCHEMBL748904; SCHEMBL6840746; LRXSVYIRRDZVNQ-UHFFFAOYSA-N; BDBM50273706; 220904-98-3

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); 210.23
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H10N2O
  IUPAC Name: 5-pyridin-3-yl-1,3-dihydroindol-2-one
  Canonical SMILES: C1C2=C(C=CC(=C2)C3=CN=CC=C3)NC1=O
  InChI: InChI=1S/C13H10N2O/c16-13-7-11-6-9(3-4-12(11)15-13)10-2-1-5-14-8-10/h1-6,8H,7H2,(H,15,16)
  InChIKey: LRXSVYIRRDZVNQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12050204
  TTD ID: D0K2DR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_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
Steroid 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

References

• [1] In vivo active aldosterone synthase inhibitors with improved selectivity: lead optimization providing a series of pyridine substituted 3,4-dihydro-... J Med Chem. 2008 Dec 25;51(24):8077-87.