9-fluoro-7-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indol-1-one

ID: ALA3286994

Chembl Id: CHEMBL3286994

PubChem CID: 90036809

Max Phase: Preclinical

Molecular Formula: C18H14F2N2O

Molecular Weight: 312.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1NCCCn2c1cc1cc(F)cc(-c3ccc(F)cc3)c12

Standard InChI:  InChI=1S/C18H14F2N2O/c19-13-4-2-11(3-5-13)15-10-14(20)8-12-9-16-18(23)21-6-1-7-22(16)17(12)15/h2-5,8-10H,1,6-7H2,(H,21,23)

Standard InChI Key:  CGIVOCXPIUPKJR-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: 312.32Molecular Weight (Monoisotopic): 312.1074AlogP: 3.72#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: 3.11CX LogD: 3.11
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.73Np Likeness Score: -0.50

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