| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716469
Max Phase: Preclinical
Molecular Formula: C25H17F3O3S
Molecular Weight: 454.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[S+]([O-])c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
Standard InChI: InChI=1S/C25H17F3O3S/c1-32(31)21-9-4-16(5-10-21)23-14-19(24(29)30)13-18-12-17(6-11-22(18)23)15-2-7-20(8-3-15)25(26,27)28/h2-14H,1H3,(H,29,30)
Standard InChI Key: ADDVWRMSWQCRSW-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: 454.47 | Molecular Weight (Monoisotopic): 454.0851 | AlogP: 6.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.36 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 2.32 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.22 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):