ID: ALA345298
Chembl Id: CHEMBL345298
Cas Number: 143984-56-9
PubChem CID: 164456
Max Phase: Preclinical
Molecular Formula: C25H26O3
Molecular Weight: 374.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1
Standard InChI: InChI=1S/C25H26O3/c1-25(12-4-3-5-13-25)22-16-20(10-11-23(22)28-2)18-6-7-19-15-21(24(26)27)9-8-17(19)14-18/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)
Standard InChI Key: SWIWERVMTLKNLQ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 374.48 | Molecular Weight (Monoisotopic): 374.1882 | AlogP: 6.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: ┄ | CX LogP: 6.52 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 0.31 |
| 1. Charpentier B, Bernardon JM, Eustache J, Millois C, Martin B, Michel S, Shroot B.. (1995) Synthesis, structure-affinity relationships, and biological activities of ligands binding to retinoic acid receptor subtypes., 38 (26): [PMID:8544175] [10.1021/jm00026a006] |
| 2. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT.. (2019) Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury., 29 (8): [PMID:30792038] [10.1016/j.bmcl.2019.02.011] |
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