| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716543
Max Phase: Preclinical
Molecular Formula: C27H24O5S
Molecular Weight: 460.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2c1
Standard InChI: InChI=1S/C27H24O5S/c1-17-5-4-6-18(2)26(17)16-32-22-9-12-24-20(14-22)13-21(27(28)29)15-25(24)19-7-10-23(11-8-19)33(3,30)31/h4-15H,16H2,1-3H3,(H,28,29)
Standard InChI Key: ULTYPPRAODPPDK-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: 460.55 | Molecular Weight (Monoisotopic): 460.1344 | AlogP: 5.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | 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: 5.70 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.57 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):