ID: ALA571411
Chembl Id: CHEMBL571411
PubChem CID: 44627601
Max Phase: Preclinical
Molecular Formula: C20H24O2
Molecular Weight: 296.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(/C=C/c2ccc(/C=C/C(=O)O)cc2)C(C)(C)CCC1
Standard InChI: InChI=1S/C20H24O2/c1-15-5-4-14-20(2,3)18(15)12-10-16-6-8-17(9-7-16)11-13-19(21)22/h6-13H,4-5,14H2,1-3H3,(H,21,22)/b12-10+,13-11+
Standard InChI Key: ONIZREAONFMGNP-DCIPZJNNSA-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: 296.41 | Molecular Weight (Monoisotopic): 296.1776 | AlogP: 5.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.20 | CX Basic pKa: ┄ | CX LogP: 5.29 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 1.24 |
| 1. Riihimäki-Lampén LH, Vainio MJ, Vahermo M, Pohjala LL, Heikura JM, Valkonen KH, Virtanen VT, Yli-Kauhaluoma JT, Vuorela PM.. (2010) The binding of synthetic retinoids to lipocalin beta-lactoglobulins., 53 (1): [PMID:19938842] [10.1021/jm901309r] |
Source(1):
