ID: ALA4458188
Chembl Id: CHEMBL4458188
Cas Number: 3942-85-6
PubChem CID: 283892
Max Phase: Preclinical
Molecular Formula: C14H9NO
Molecular Weight: 207.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C1C(=O)c2ccccc2-c2ccccc21
Standard InChI: InChI=1S/C14H9NO/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15H
Standard InChI Key: KTOHWYNGCILGLH-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: Unknown | 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: 207.23 | Molecular Weight (Monoisotopic): 207.0684 | AlogP: 2.92 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 40.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.47 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: 0.19 |
| 1. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
Source(1):
