| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716112
Max Phase: Preclinical
Molecular Formula: C26H16F6O3
Molecular Weight: 490.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c(-c2ccc([C@@H](O)C(F)F)cc2)c1F
Standard InChI: InChI=1S/C26H16F6O3/c27-22-20(25(34)35)12-17-11-16(13-5-8-18(9-6-13)26(30,31)32)7-10-19(17)21(22)14-1-3-15(4-2-14)23(33)24(28)29/h1-12,23-24,33H,(H,34,35)/t23-/m1/s1
Standard InChI Key: LXAJFAJKTJQVQD-HSZRJFAPSA-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: 490.40 | Molecular Weight (Monoisotopic): 490.1004 | AlogP: 7.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.15 | CX Basic pKa: | CX LogP: 6.69 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.31 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):