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ID: ALA3125338
Max Phase: Preclinical
Molecular Formula: C30H25FN4O4
Molecular Weight: 524.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2cccc(C#N)c2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
Standard InChI: InChI=1S/C30H25FN4O4/c1-30(21-6-4-5-19(15-21)18-32)17-26(34-39-30)20-9-14-24-25(16-20)33-27(7-2-3-8-28(36)37)35(29(24)38)23-12-10-22(31)11-13-23/h4-6,9-16H,2-3,7-8,17H2,1H3,(H,36,37)/t30-/m0/s1
Standard InChI Key: BIMLAQIEVSHWMO-PMERELPUSA-N
Associated Targets(Human)
G protein-coupled receptor 44 4688 Activities
Hepatocyte 2737 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Hepatocyte 2621 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 524.55 | Molecular Weight (Monoisotopic): 524.1860 | AlogP: 5.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.57 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 0.42 | CX LogP: 5.32 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: -0.91 |
References
| 1. Xiao D, Zhu X, Yu Y, Shao N, Wu J, McCormick KD, Dhondi P, Qin J, Mazzola R, Tang H, Rao A, Siliphaivanh P, Qiu H, Yang X, Rivelli M, Garlisi CG, Eckel S, Mukhopadhyay G, Correll C, Rindgen D, Aslanian R, Palani A.. (2014) Quality by design (QbD) of amide isosteres: 5,5-Disubstituted isoxazolines as potent CRTh2 antagonists with favorable pharmacokinetic and drug-like properties., 24 (6): [PMID:24556380] [10.1016/j.bmcl.2014.01.043] |
Source
Source(1):