ID: ALA4071281
Chembl Id: CHEMBL4071281
Cas Number: 14742-32-6
PubChem CID: 693961
Max Phase: Preclinical
Molecular Formula: C11H8N2O
Molecular Weight: 184.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cc(-c2ccccc2)oc1N
Standard InChI: InChI=1S/C11H8N2O/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-6H,13H2
Standard InChI Key: UWTDTJWGYWUILP-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: 184.20 | Molecular Weight (Monoisotopic): 184.0637 | AlogP: 2.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -0.57 |
| 1. Morreale FE, Bortoluzzi A, Chaugule VK, Arkinson C, Walden H, Ciulli A.. (2017) Allosteric Targeting of the Fanconi Anemia Ubiquitin-Conjugating Enzyme Ube2T by Fragment Screening., 60 (9): [PMID:28437106] [10.1021/acs.jmedchem.7b00147] |
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