| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715111
Max Phase: Preclinical
Molecular Formula: C19H14N4O3
Molecular Weight: 346.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3cccnc3)cnn12
Standard InChI: InChI=1S/C19H14N4O3/c24-18-9-15(12-3-4-16-17(8-12)26-7-6-25-16)22-19-14(11-21-23(18)19)13-2-1-5-20-10-13/h1-5,8-11,22H,6-7H2
Standard InChI Key: CPAJWIXALPOGFD-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha (prime) 1587 Activities
PAS domain-containing serine/threonine-protein kinase 3504 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 346.35 | Molecular Weight (Monoisotopic): 346.1066 | AlogP: 2.52 | #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: 11.09 | CX Basic pKa: 4.46 | CX LogP: 1.35 | CX LogD: 1.35 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.12 |
References
| 1. (2012) Heterocyclic compounds for the inhibition of pask, |
| 2. (2012) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):