Details of the Drug

General Information of Drug (ID: DM2RIHT)

• Drug Name: 5-[5-Fluoro-indan-(1E)-ylidenemethyl]-pyrimidine
• Synonyms: AC1O706P; CHEMBL195248; SCHEMBL4225537; SCHEMBL4225546; BDBM8631; (5-pyrimidylmethylene)indane 28a; ZINC13535842; 5-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyrimidine

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); 226.25
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H11FN2
  IUPAC Name: 5-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyrimidine
  Canonical SMILES: C1C/C(=C\\C2=CN=CN=C2)/C3=C1C=C(C=C3)F
  InChI: InChI=1S/C14H11FN2/c15-13-3-4-14-11(1-2-12(14)6-13)5-10-7-16-9-17-8-10/h3-9H,1-2H2/b11-5+
  InChIKey: LEJPKWXGQFBXRX-VZUCSPMQSA-N
• Cross-matching ID:
  PubChem CID: 6539805
  ChEBI ID: CHEMBL195248
  TTD ID: D06HFV
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_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] Synthesis and evaluation of (pyridylmethylene)tetrahydronaphthalenes/-indanes and structurally modified derivatives: potent and selective inhibitor... J Med Chem. 2005 Mar 10;48(5):1563-75.