| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716817
Max Phase: Preclinical
Molecular Formula: C23H15F3O5S2
Molecular Weight: 492.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cc(-c2cc(C(=O)O)cc3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)cs1
Standard InChI: InChI=1S/C23H15F3O5S2/c1-33(29,30)21-11-17(12-32-21)20-10-16(22(27)28)9-15-8-14(4-7-19(15)20)13-2-5-18(6-3-13)31-23(24,25)26/h2-12H,1H3,(H,27,28)
Standard InChI Key: VSZHLGQACVIIKR-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: 492.50 | Molecular Weight (Monoisotopic): 492.0313 | AlogP: 6.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 6.13 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.64 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):