4-(7-Oxo-3-(pyridin-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-5yl)benzonitrile

ID: ALA3716508

Chembl Id: CHEMBL3716508

PubChem CID: 70925622

Max Phase: Preclinical

Molecular Formula: C18H11N5O

Molecular Weight: 313.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1

Standard InChI:  InChI=1S/C18H11N5O/c19-10-12-4-6-13(7-5-12)16-9-17(24)23-18(22-16)14(11-21-23)15-3-1-2-8-20-15/h1-9,11,22H

Standard InChI Key:  KJYZKAHMTPUZHX-UHFFFAOYSA-N

Associated Targets(Human)

PASK Tchem PAS domain-containing serine/threonine-protein kinase (3504 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CSNK2A2 Tchem Casein kinase II alpha (prime) (1587 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: 313.32Molecular Weight (Monoisotopic): 313.0964AlogP: 2.62#Rotatable Bonds: 2
Polar Surface Area: 86.84Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.93CX Basic pKa: 3.20CX LogP: 2.07CX LogD: 2.07
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.62Np Likeness Score: -1.69

References

1.  (2012)  Heterocyclic compounds for the inhibition of pask, 
2.  (2012)  Heterocyclic compounds for the inhibition of pask, 

Source