8-fluoro-6-phenyl-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one

ID: ALA3286991

Chembl Id: CHEMBL3286991

PubChem CID: 73334733

Max Phase: Preclinical

Molecular Formula: C17H13FN2O

Molecular Weight: 280.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1NCCn2c1cc1cc(F)cc(-c3ccccc3)c12

Standard InChI:  InChI=1S/C17H13FN2O/c18-13-8-12-9-15-17(21)19-6-7-20(15)16(12)14(10-13)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,19,21)

Standard InChI Key:  NTFLONCFDPIGBN-UHFFFAOYSA-N

Associated Targets(non-human)

NSC (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 280.30Molecular Weight (Monoisotopic): 280.1012AlogP: 3.19#Rotatable Bonds: 1
Polar Surface Area: 34.03Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.91CX LogD: 2.91
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.73Np Likeness Score: -0.55

References

1. Blass B..  (2014)  Piperazion[1,2-A]indol-1-ones and [1,4]Diazepino[1,2-A]indol-1-ones.,  (6): [PMID:24944731] [10.1021/ml500148y]

Source