| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717050
Max Phase: Preclinical
Molecular Formula: C26H16F3N3O2
Molecular Weight: 459.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(-c3nnc[nH]3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
Standard InChI: InChI=1S/C26H16F3N3O2/c27-26(28,29)21-8-5-15(6-9-21)18-7-10-22-19(11-18)12-20(25(33)34)13-23(22)16-1-3-17(4-2-16)24-30-14-31-32-24/h1-14H,(H,33,34)(H,30,31,32)
Standard InChI Key: CKCYJMRQTGHYFK-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: 459.43 | Molecular Weight (Monoisotopic): 459.1195 | AlogP: 6.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.87 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 2.48 | CX LogP: 5.57 | CX LogD: 2.53 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -0.58 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):