| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA56888
Max Phase: Preclinical
Molecular Formula: C18H21NO5
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)/C(C)=C/C=C/C(C)=C/C(=O)O)cc(OC)c1
Standard InChI: InChI=1S/C18H21NO5/c1-12(8-17(20)21)6-5-7-13(2)18(22)19-14-9-15(23-3)11-16(10-14)24-4/h5-11H,1-4H3,(H,19,22)(H,20,21)/b6-5+,12-8+,13-7+
Standard InChI Key: MEZAHQQCINRTDM-CKSAFXSBSA-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 |
|---|
Properties
| Molecular Weight: 331.37 | Molecular Weight (Monoisotopic): 331.1420 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.29 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: 0.58 |
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):