| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3718408
Max Phase: Preclinical
Molecular Formula: C22H14Br2O3S
Molecular Weight: 518.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(Br)cccc3Br)cc2c1
Standard InChI: InChI=1S/C22H14Br2O3S/c23-20-2-1-3-21(24)19(20)11-27-16-4-5-17-14(9-16)8-15(22(25)26)10-18(17)13-6-7-28-12-13/h1-10,12H,11H2,(H,25,26)
Standard InChI Key: QREHPJZDXIUPDR-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: 518.23 | Molecular Weight (Monoisotopic): 515.9030 | AlogP: 7.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 7.15 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.90 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):