ID: ALA4247887
Chembl Id: CHEMBL4247887
Cas Number: 77484-99-2
PubChem CID: 5082263
Max Phase: Preclinical
Molecular Formula: C8H7NO3
Molecular Weight: 165.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cc2occc2[nH]1
Standard InChI: InChI=1S/C8H7NO3/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3
Standard InChI Key: LIIJOCBTGRORSY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 165.15 | Molecular Weight (Monoisotopic): 165.0426 | AlogP: 1.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.16 | CX Basic pKa: ┄ | CX LogP: 1.17 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.65 | Np Likeness Score: -0.31 |
| 1. Lucas X, Van Molle I, Ciulli A.. (2018) Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase., 61 (16): [PMID:30040896] [10.1021/acs.jmedchem.8b00842] |
Source(1):
