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ID: ALA3586360
Max Phase: Preclinical
Molecular Formula: C23H19ClFN3O2
Molecular Weight: 423.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
Standard InChI: InChI=1S/C23H19ClFN3O2/c24-20-12-19(28-6-4-16-10-18(25)1-2-21(16)28)11-17-14-27(7-8-30-23(17)20)13-15-3-5-26-22(29)9-15/h1-6,9-12H,7-8,13-14H2,(H,26,29)
Standard InChI Key: JCMBXRJQNVPHIQ-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor 44 4688 Activities
Thromboxane A2 receptor 5717 Activities
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Prostanoid IP receptor 1280 Activities
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Prostanoid DP receptor 1356 Activities
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Liver microsome 8277 Activities
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Cytochrome P450 3A4 53859 Activities
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Prostanoid EP2 receptor 1730 Activities
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Prostanoid EP3 receptor 1985 Activities
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Prostanoid EP4 receptor 2181 Activities
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Prostanoid EP1 receptor 1696 Activities
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Associated Targets(non-human)
Plasma 10718 Activities
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Brain 4256 Activities
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Plasma 6361 Activities
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Brain 4203 Activities
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Mus musculus 284745 Activities
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Liver microsome 4459 Activities
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Prostanoid EP2 receptor 304 Activities
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Prostanoid EP2 receptor 114 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: 423.88 | Molecular Weight (Monoisotopic): 423.1150 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 6.97 | CX LogP: 3.81 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.63 |
References
| 1. Fox BM, Beck HP, Roveto PM, Kayser F, Cheng Q, Dou H, Williamson T, Treanor J, Liu H, Jin L, Xu G, Ma J, Wang S, Olson SH.. (2015) A selective prostaglandin E2 receptor subtype 2 (EP2) antagonist increases the macrophage-mediated clearance of amyloid-beta plaques., 58 (13): [PMID:26061158] [10.1021/acs.jmedchem.5b00567] |
Source
Source(1):