| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716872
Max Phase: Preclinical
Molecular Formula: C22H13Cl3O3S
Molecular Weight: 463.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)cc2c1
Standard InChI: InChI=1S/C22H13Cl3O3S/c23-19-3-4-20(24)21(25)18(19)10-28-15-1-2-16-13(8-15)7-14(22(26)27)9-17(16)12-5-6-29-11-12/h1-9,11H,10H2,(H,26,27)
Standard InChI Key: NQEABBDCQTYESL-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: 463.77 | Molecular Weight (Monoisotopic): 461.9651 | AlogP: 7.81 | #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: 7.43 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -1.06 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):