| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218221
Max Phase: Preclinical
Molecular Formula: C32H27FN4O5
Molecular Weight: 566.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCc1cc2cc(C(=O)Nc3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1
Standard InChI: InChI=1S/C32H27FN4O5/c33-24-10-12-25(13-11-24)37-26(7-3-4-8-28(38)39)18-22-17-21(9-14-27(22)31(37)41)29(40)34-32-35-30(42-36-32)23-15-19-5-1-2-6-20(19)16-23/h1-2,5-6,9-14,17-18,23H,3-4,7-8,15-16H2,(H,38,39)(H,34,36,40)
Standard InChI Key: ZUQZEPIKUSCYHR-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: 566.59 | Molecular Weight (Monoisotopic): 566.1965 | AlogP: 5.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 127.32 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.63 | CX Basic pKa: | CX LogP: 6.09 | CX LogD: 2.64 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.23 | Np Likeness Score: -0.84 |
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):