| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716198
Max Phase: Preclinical
Molecular Formula: C18H13N5O3
Molecular Weight: 347.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(C)noc5c4)[nH]c23)o1
Standard InChI: InChI=1S/C18H13N5O3/c1-9-7-19-18(25-9)13-8-20-23-16(24)6-14(21-17(13)23)11-3-4-12-10(2)22-26-15(12)5-11/h3-8,21H,1-2H3
Standard InChI Key: NCYQZXXHOWLRKO-UHFFFAOYSA-N
Associated Targets(Human)
PAS domain-containing serine/threonine-protein kinase 3504 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 347.33 | Molecular Weight (Monoisotopic): 347.1018 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 0.82 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.57 |
References
| 1. (2014) Heterocyclic compounds for the inhibition of pask, |
| 2. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):