| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216753
Max Phase: Preclinical
Molecular Formula: C31H25F2N3O5
Molecular Weight: 557.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCc1cc2cc(C(=O)Nc3cc(Cc4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
Standard InChI: InChI=1S/C31H25F2N3O5/c32-22-8-5-19(6-9-22)15-26-18-28(35-41-26)34-30(39)20-7-14-27-21(16-20)17-25(3-1-2-4-29(37)38)36(31(27)40)24-12-10-23(33)11-13-24/h5-14,16-18H,1-4,15H2,(H,37,38)(H,34,35,39)
Standard InChI Key: HWAQJTNQFZBVBM-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor 44 4688 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: 557.55 | Molecular Weight (Monoisotopic): 557.1762 | AlogP: 5.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 114.43 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.63 | CX Basic pKa: | CX LogP: 6.14 | CX LogD: 2.81 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -0.85 |
References
| 1. Huang X, Rao A, Zhou W, Aslanian R, Nargund R, Buevich A, Zhang LK, Qiu H, Yang X, Garlisi CG, Correll C, Palani A.. (2017) The synthesis of 2,3,6-trisubstituted 1-oxo-1,2-dihydroisoquinolines as potent CRTh2 antagonists., 27 (23): [PMID:29110986] [10.1016/j.bmcl.2017.07.064] |
Source
Source(1):