| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214049
Max Phase: Preclinical
Molecular Formula: C23H23FN2O4
Molecular Weight: 410.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)c1ccc2c(=O)[nH]c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
Standard InChI: InChI=1S/C23H23FN2O4/c1-14(15-6-9-18(24)10-7-15)25-22(29)16-8-11-20-17(12-16)13-19(26-23(20)30)4-2-3-5-21(27)28/h6-14H,2-5H2,1H3,(H,25,29)(H,26,30)(H,27,28)/t14-/m1/s1
Standard InChI Key: MMCQWHSTXMUFRA-CQSZACIVSA-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: 410.45 | Molecular Weight (Monoisotopic): 410.1642 | AlogP: 3.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.26 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.87 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.70 |
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):