| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718343
Max Phase: Preclinical
Molecular Formula: C22H13F3O3S
Molecular Weight: 414.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cc(F)cc3F)cc2c1
Standard InChI: InChI=1S/C22H13F3O3S/c23-15-8-20(24)19(21(25)9-15)10-28-16-1-2-17-13(6-16)5-14(22(26)27)7-18(17)12-3-4-29-11-12/h1-9,11H,10H2,(H,26,27)
Standard InChI Key: GEIXUIQIFMLTDI-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: 414.40 | Molecular Weight (Monoisotopic): 414.0537 | AlogP: 6.26 | #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: 6.04 | CX LogD: 2.83 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.13 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):