ID: ALA5192466

Max Phase: Preclinical

Molecular Formula: C21H23N3O2

Molecular Weight: 349.43

Associated Items:

Representations

Canonical SMILES:  O=C(c1ccccc1)N1CCC2(CC1)CNN(Cc1ccccc1)C2=O

Standard InChI:  InChI=1S/C21H23N3O2/c25-19(18-9-5-2-6-10-18)23-13-11-21(12-14-23)16-22-24(20(21)26)15-17-7-3-1-4-8-17/h1-10,22H,11-16H2

Standard InChI Key:  BHRZATNTEHOADC-UHFFFAOYSA-N

Associated Targets(Human)

Receptor-interacting serine/threonine-protein kinase 1 1548 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: 349.43Molecular Weight (Monoisotopic): 349.1790AlogP: 2.46#Rotatable Bonds: 3
Polar Surface Area: 52.65Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.71CX LogP: 2.21CX LogD: 2.21
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.93Np Likeness Score: -0.68

References

1. Niu A, Lin L, Zhang D, Jiang K, Weng D, Zhou W, Wang J..  (2022)  Discovery of novel 2,8-diazaspiro[4.5]decan-1-one derivatives as potent RIPK1 kinase inhibitors.,  59  [PMID:35228069] [10.1016/j.bmc.2022.116686]

Source