ID: ALA3675791
Chembl Id: CHEMBL3675791
PubChem CID: 66602175
Max Phase: Preclinical
Molecular Formula: C16H17N3O3
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1ccc(-c2nc3ccc(CO)cc3[nH]2)nc1
Standard InChI: InChI=1S/C16H17N3O3/c1-21-6-7-22-12-3-5-14(17-9-12)16-18-13-4-2-11(10-20)8-15(13)19-16/h2-5,8-9,20H,6-7,10H2,1H3,(H,18,19)
Standard InChI Key: VHIVZHAVFPPFJR-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: 299.33 | Molecular Weight (Monoisotopic): 299.1270 | AlogP: 2.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.46 | CX Basic pKa: 2.26 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.03 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
