ID: ALA5182853

Max Phase: Preclinical

Molecular Formula: C15H17N3O

Molecular Weight: 255.32

Associated Items:

Representations

Canonical SMILES:  CCn1c(-c2ccncc2)cc2c1CCN(C)C2=O

Standard InChI:  InChI=1S/C15H17N3O/c1-3-18-13-6-9-17(2)15(19)12(13)10-14(18)11-4-7-16-8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3

Standard InChI Key:  XRRPSTKWKIHULC-UHFFFAOYSA-N

Associated Targets(Human)

Protein kinase N2 1991 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein kinase N1 787 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Properties

Molecular Weight: 255.32Molecular Weight (Monoisotopic): 255.1372AlogP: 2.20#Rotatable Bonds: 2
Polar Surface Area: 38.13Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 5.06CX LogP: 1.01CX LogD: 1.01
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.82Np Likeness Score: -0.82

References

1. Scott F, Fala AM, Takarada JE, Ficu MP, Pennicott LE, Reuillon TD, Couñago RM, Massirer KB, Elkins JM, Ward SE..  (2022)  Development of dihydropyrrolopyridinone-based PKN2/PRK2 chemical tools to enable drug discovery.,  60  [PMID:35104640] [10.1016/j.bmcl.2022.128588]

Source