| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3714956
Max Phase: Preclinical
Molecular Formula: C20H16N4O3
Molecular Weight: 360.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccn1
Standard InChI: InChI=1S/C20H16N4O3/c1-12-19(14-4-2-3-7-21-14)20-22-15(11-18(25)24(20)23-12)13-5-6-16-17(10-13)27-9-8-26-16/h2-7,10-11,22H,8-9H2,1H3
Standard InChI Key: GSOPBMYPRHNYLY-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha (prime) 1587 Activities
PAS domain-containing serine/threonine-protein kinase 3504 Activities
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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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Properties
| Molecular Weight: 360.37 | Molecular Weight (Monoisotopic): 360.1222 | AlogP: 2.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.98 | CX Basic pKa: 2.89 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.18 |
References
| 1. (2012) Heterocyclic compounds for the inhibition of pask, |
| 2. (2012) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):