| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA57541
Max Phase: Preclinical
Molecular Formula: C21H28O4
Molecular Weight: 344.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC/C(C)=C/C=C/C(C)=C/C(=O)O)c(C(C)(C)C)c1
Standard InChI: InChI=1S/C21H28O4/c1-15(12-20(22)23)8-7-9-16(2)14-25-19-11-10-17(24-6)13-18(19)21(3,4)5/h7-13H,14H2,1-6H3,(H,22,23)/b8-7+,15-12+,16-9+
Standard InChI Key: QJNPOWDWTDGCKH-ZLLKFVMWSA-N
Associated Targets(Human)
Cellular retinoic acid-binding protein I 14 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Retinoic acid receptor alpha 153 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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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Properties
| Molecular Weight: 344.45 | Molecular Weight (Monoisotopic): 344.1988 | AlogP: 4.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.45 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: 0.64 |
References
| 1. Shealy YF, Riordan JM, Frye JL, Simpson-Herren L, Sani BP, Hill DL.. (2003) Inhibition of papilloma formation by analogues of 7,8-dihydroretinoic acid., 46 (10): [PMID:12723955] [10.1021/jm020324t] |
Source
Source(1):