ID: ALA1160007
Chembl Id: CHEMBL1160007
Cas Number: 29644-98-2
PubChem CID: 34656
Max Phase: Preclinical
Molecular Formula: C10H12O3
Molecular Weight: 180.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C(=O)O)c1ccc(O)cc1
Standard InChI: InChI=1S/C10H12O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9,11H,2H2,1H3,(H,12,13)
Standard InChI Key: GEQWCUVIQMRCAZ-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: 180.20 | Molecular Weight (Monoisotopic): 180.0786 | AlogP: 1.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.18 | CX Basic pKa: ┄ | CX LogP: 2.29 | CX LogD: -0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.75 | Np Likeness Score: 0.23 |
| 1. Carbone V, Darmanin C, Ishikura S, Hara A, El-Kabbani O.. (2003) Structure-based design of inhibitors of human L-xylulose reductase modelled into the active site of the enzyme., 13 (8): [PMID:12668014] [10.1016/s0960-894x(03)00166-5] |
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