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SID26731308
ID: ALA1348923
Chembl Id: CHEMBL1348923
Cas Number: 23342-29-2
PubChem CID: 2803154
Max Phase: Preclinical
Molecular Formula: C14H18O4
Molecular Weight: 250.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)O)c1
Standard InChI: InChI=1S/C14H18O4/c1-8-5-9(2)11(12(15)16)10(6-8)7-14(3,4)13(17)18/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18)
Standard InChI Key: AGXDBBWISJYAST-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 250.29 | Molecular Weight (Monoisotopic): 250.1205 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.77 | CX Basic pKa: ┄ | CX LogP: 3.84 | CX LogD: -2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: 0.27 |
References
| 1. PubChem BioAssay data set, |
