| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA59479
Max Phase: Preclinical
Molecular Formula: C16H15Cl2FO3
Molecular Weight: 345.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C=C(\C)COc1c(Cl)cc(F)cc1Cl)=C\C(=O)O
Standard InChI: InChI=1S/C16H15Cl2FO3/c1-10(6-15(20)21)4-3-5-11(2)9-22-16-13(17)7-12(19)8-14(16)18/h3-8H,9H2,1-2H3,(H,20,21)/b4-3+,10-6+,11-5+
Standard InChI Key: UBCGCKRYURMSNY-JYVCFQOWSA-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 345.20 | Molecular Weight (Monoisotopic): 344.0382 | AlogP: 5.04 | #Rotatable Bonds: 6 |
| 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: 4.32 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: 0.40 |
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):