ID: ALA3675796
Chembl Id: CHEMBL3675796
PubChem CID: 86766120
Max Phase: Preclinical
Molecular Formula: C14H11N3O3
Molecular Weight: 269.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccnc(-c2nc3ccc(OC=O)cc3[nH]2)c1
Standard InChI: InChI=1S/C14H11N3O3/c1-19-9-4-5-15-13(6-9)14-16-11-3-2-10(20-8-18)7-12(11)17-14/h2-8H,1H3,(H,16,17)
Standard InChI Key: JSZABKIEWCOOEF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 269.26 | Molecular Weight (Monoisotopic): 269.0800 | AlogP: 2.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.11 | CX Basic pKa: 2.76 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.25 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
