ID: ALA3670784

Max Phase: Preclinical

Molecular Formula: C19H21N3O2

Molecular Weight: 323.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C1C/C(=N/C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12

Standard InChI:  InChI=1S/C19H21N3O2/c23-16-11-18(22-14-6-3-1-2-4-7-14)24-17(16)10-13-12-21-19-15(13)8-5-9-20-19/h5,8-10,12,14H,1-4,6-7,11H2,(H,20,21)/b17-10-,22-18-

Standard InChI Key:  DNUGRQWYBDXTST-GVBAHHARSA-N

Associated Targets(Human)

Cell division cycle 7-related protein kinase 1385 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

Properties

Molecular Weight: 323.40Molecular Weight (Monoisotopic): 323.1634AlogP: 4.01#Rotatable Bonds: 2
Polar Surface Area: 67.34Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.98CX Basic pKa: 3.60CX LogP: 3.67CX LogD: 3.57
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.67Np Likeness Score: -0.39

References

1.  (2014)  Furanone derivative, 

Source

Source(1):