| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA293534
Max Phase: Preclinical
Molecular Formula: C19H23NO3
Molecular Weight: 313.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C=C(\C)C(=O)Nc1c(C)cc(C)cc1C)=C\C(=O)O
Standard InChI: InChI=1S/C19H23NO3/c1-12(11-17(21)22)7-6-8-14(3)19(23)20-18-15(4)9-13(2)10-16(18)5/h6-11H,1-5H3,(H,20,23)(H,21,22)/b7-6+,12-11+,14-8+
Standard InChI Key: UIUBMZXDAWORTQ-HUJWONBPSA-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 |
|---|
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: 313.40 | Molecular Weight (Monoisotopic): 313.1678 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.36 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: 0.54 |
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):