ID: ALA4564194
Chembl Id: CHEMBL4564194
PubChem CID: 140604656
Max Phase: Preclinical
Molecular Formula: C14H9NO3
Molecular Weight: 239.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1c(O)c2ccccc2c2ccccc12
Standard InChI: InChI=1S/C14H9NO3/c16-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)15(17)18/h1-8,16H
Standard InChI Key: WVLYCLICLGRFIT-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: 239.23 | Molecular Weight (Monoisotopic): 239.0582 | AlogP: 3.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.25 | CX Basic pKa: ┄ | CX LogP: 3.59 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: -0.18 |
| 1. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
Source(1):
