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(2E)-3-[6-hydroxy-3'-(propan-2-yl)-[1,1'-biphenyl]-3-yl]prop-2-enoic acid
ID: ALA5266566
Chembl Id: CHEMBL5266566
Max Phase: Preclinical
Molecular Formula: C18H18O3
Molecular Weight: 282.34
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)c1cccc(-c2cc(/C=C/C(=O)O)ccc2O)c1
Standard InChI: InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+
Standard InChI Key: CIHKFLQGYXDCJN-VQHVLOKHSA-N
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 282.34 | Molecular Weight (Monoisotopic): 282.1256 | AlogP: 4.28 | #Rotatable Bonds: 4 |
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: 4.06 | CX Basic pKa: ┄ | CX LogP: 4.72 | CX LogD: 1.59 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 0.49 |