| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715697
Max Phase: Preclinical
Molecular Formula: C26H20F2O3S
Molecular Weight: 450.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(-c2ccc3c(-c4ccc([C@@H](O)C(F)F)cc4)cc(C(=O)O)cc3c2)cc1
Standard InChI: InChI=1S/C26H20F2O3S/c1-32-21-9-6-15(7-10-21)18-8-11-22-19(12-18)13-20(26(30)31)14-23(22)16-2-4-17(5-3-16)24(29)25(27)28/h2-14,24-25,29H,1H3,(H,30,31)/t24-/m1/s1
Standard InChI Key: XXSNEPDKSGIQHM-XMMPIXPASA-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: 450.51 | Molecular Weight (Monoisotopic): 450.1101 | AlogP: 6.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 6.30 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.25 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):