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

ID: ALA3286993

Chembl Id: CHEMBL3286993

PubChem CID: 73334818

Max Phase: Preclinical

Molecular Formula: C19H17FN2O2

Molecular Weight: 324.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(F)cc3cc4n(c23)CCCNC4=O)cc1

Standard InChI:  InChI=1S/C19H17FN2O2/c1-24-15-5-3-12(4-6-15)16-11-14(20)9-13-10-17-19(23)21-7-2-8-22(17)18(13)16/h3-6,9-11H,2,7-8H2,1H3,(H,21,23)

Standard InChI Key:  RBAQHCZJBNQDKT-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: 324.36Molecular Weight (Monoisotopic): 324.1274AlogP: 3.59#Rotatable Bonds: 2
Polar Surface Area: 43.26Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.81CX LogD: 2.81
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.78Np Likeness Score: -0.39

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