ID: ALA94151
Chembl Id: CHEMBL94151
PubChem CID: 21474542
Max Phase: Preclinical
Molecular Formula: C23H26O4
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc21
Standard InChI: InChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-15(5-10-18(19)22)14-27-21(26)17-8-6-16(7-9-17)20(24)25/h5-10,13H,11-12,14H2,1-4H3,(H,24,25)
Standard InChI Key: UPGYBJNOGJHLQW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 366.46 | Molecular Weight (Monoisotopic): 366.1831 | AlogP: 5.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.61 | CX Basic pKa: ┄ | CX LogP: 5.99 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: 0.25 |
| 1. Charpentier B, Bernardon J, Diaz P, Vion M, Millois C, Bernard B, Shroot B. (1995) Chemoenzymatic synthesis of enantiomers of a new retinoid to investigate the role of chirality in the biological response, 5 (23): [10.1016/0960-894X(95)00489-G] |
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