| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717961
Max Phase: Preclinical
Molecular Formula: C27H22O5
Molecular Weight: 426.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1COc1ccc2c(-c3ccc(C(=O)O)cc3)cc(C(=O)O)cc2c1
Standard InChI: InChI=1S/C27H22O5/c1-16-4-3-5-17(2)25(16)15-32-22-10-11-23-20(13-22)12-21(27(30)31)14-24(23)18-6-8-19(9-7-18)26(28)29/h3-14H,15H2,1-2H3,(H,28,29)(H,30,31)
Standard InChI Key: HTNBWCLUEGGNQA-UHFFFAOYSA-N
Associated Targets(non-human)
Uncharacterized protein 40 Activities
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: 426.47 | Molecular Weight (Monoisotopic): 426.1467 | AlogP: 6.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.67 | CX Basic pKa: | CX LogP: 6.52 | CX LogD: 0.18 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -0.24 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):