| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3719368
Max Phase: Preclinical
Molecular Formula: C29H24F3NO3
Molecular Weight: 491.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(C3(O)CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
Standard InChI: InChI=1S/C29H24F3NO3/c30-29(31,32)24-8-1-18(2-9-24)20-5-10-25-21(15-20)16-22(27(34)35)17-26(25)19-3-6-23(7-4-19)28(36)11-13-33-14-12-28/h1-10,15-17,33,36H,11-14H2,(H,34,35)
Standard InChI Key: KUYQFQSOXLDBGT-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: 491.51 | Molecular Weight (Monoisotopic): 491.1708 | AlogP: 6.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: 9.39 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -0.05 |
References
| 1. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
Source
Source(1):