ID: ALA3675783
Chembl Id: CHEMBL3675783
PubChem CID: 66602172
Max Phase: Preclinical
Molecular Formula: C13H10ClN3O
Molecular Weight: 259.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCc1cc2nc(-c3ccccn3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C13H10ClN3O/c14-9-6-12-11(5-8(9)7-18)16-13(17-12)10-3-1-2-4-15-10/h1-6,18H,7H2,(H,16,17)
Standard InChI Key: JNHGWDSZYWTPSK-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: 259.70 | Molecular Weight (Monoisotopic): 259.0512 | AlogP: 2.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.12 | CX Basic pKa: 2.15 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.18 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
