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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)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 313.32 | Molecular Weight (Monoisotopic): 313.0964 | AlogP: 2.62 | #Rotatable Bonds: 2 |
Polar Surface Area: 86.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.93 | CX Basic pKa: 3.20 | CX LogP: 2.07 | CX LogD: 2.07 |
Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.69 |
References
1. (2012) Heterocyclic compounds for the inhibition of pask, |
2. (2012) Heterocyclic compounds for the inhibition of pask, |