The store will not work correctly when cookies are disabled.
(E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid adamantan-1-yl ester
ID: ALA3327350
Chembl Id: CHEMBL3327350
PubChem CID: 118712238
Max Phase: Preclinical
Molecular Formula: C19H22O4
Molecular Weight: 314.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C19H22O4/c20-16-3-1-12(8-17(16)21)2-4-18(22)23-19-9-13-5-14(10-19)7-15(6-13)11-19/h1-4,8,13-15,20-21H,5-7,9-11H2/b4-2+
Standard InChI Key: HAPQWLDFIIDCDG-DUXPYHPUSA-N
Associated Targets(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: 314.38 | Molecular Weight (Monoisotopic): 314.1518 | AlogP: 3.62 | #Rotatable Bonds: 3 |
Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.21 | CX Basic pKa: ┄ | CX LogP: 4.00 | CX LogD: 3.99 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: 0.87 |
References
1. Chen HZ, Chen YB, Lv YP, Zeng F, Zhang J, Zhou YL, Li HB, Chen LF, Zhou BJ, Gao JR, Xia CN.. (2014) Synthesis and antitumor activity of feruloyl and caffeoyl derivatives., 24 (18): [PMID:25160837] [10.1016/j.bmcl.2014.08.024] |