| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716776
Max Phase: Preclinical
Molecular Formula: C30H18F3N3O2
Molecular Weight: 509.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(-c3cn4cccnc4n3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
Standard InChI: InChI=1S/C30H18F3N3O2/c31-30(32,33)24-9-6-18(7-10-24)21-8-11-25-22(14-21)15-23(28(37)38)16-26(25)19-2-4-20(5-3-19)27-17-36-13-1-12-34-29(36)35-27/h1-17H,(H,37,38)
Standard InChI Key: PHAWBNHWBDXQEM-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: 509.49 | Molecular Weight (Monoisotopic): 509.1351 | AlogP: 7.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.49 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 2.38 | CX LogP: 6.52 | CX LogD: 3.45 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -1.07 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):