| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3719109
Max Phase: Preclinical
Molecular Formula: C23H14ClF3O3S
Molecular Weight: 462.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2c1
Standard InChI: InChI=1S/C23H14ClF3O3S/c24-21-4-1-17(23(25,26)27)8-16(21)11-30-18-2-3-19-14(9-18)7-15(22(28)29)10-20(19)13-5-6-31-12-13/h1-10,12H,11H2,(H,28,29)
Standard InChI Key: CDOUUYGWXLTRKO-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: 462.88 | Molecular Weight (Monoisotopic): 462.0304 | AlogP: 7.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | 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: 7.10 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -1.30 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):