ID: ALA3675793
Chembl Id: CHEMBL3675793
PubChem CID: 66602176
Max Phase: Preclinical
Molecular Formula: C14H13N3O2
Molecular Weight: 255.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccnc1-c1nc2ccc(CO)cc2[nH]1
Standard InChI: InChI=1S/C14H13N3O2/c1-19-12-3-2-6-15-13(12)14-16-10-5-4-9(8-18)7-11(10)17-14/h2-7,18H,8H2,1H3,(H,16,17)
Standard InChI Key: LPTNEAOJZHHLRG-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: 255.28 | Molecular Weight (Monoisotopic): 255.1008 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.03 | CX Basic pKa: 2.00 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.52 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
