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ID: ALA2315047
Max Phase: Preclinical
Molecular Formula: C24H21Cl2FN2O2
Molecular Weight: 459.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)N1CCCC1
Standard InChI: InChI=1S/C24H21Cl2FN2O2/c25-18-8-9-23(31-15-16-6-7-19(26)14-21(16)27)17(12-18)13-20-4-3-5-22(28-20)24(30)29-10-1-2-11-29/h3-9,12,14H,1-2,10-11,13,15H2
Standard InChI Key: ZDUFQAJHKGKMQW-UHFFFAOYSA-N
Associated Targets(non-human)
Prostanoid EP1 receptor 301 Activities
Thromboxane A2 receptor 37 Activities
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Prostanoid EP4 receptor 338 Activities
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Prostanoid EP3 receptor 495 Activities
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Prostanoid EP2 receptor 304 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: 459.35 | Molecular Weight (Monoisotopic): 458.0964 | AlogP: 5.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.77 | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.57 |
References
| 1. Downey JD, Saleh SA, Bridges TM, Morrison RD, Daniels JS, Lindsley CW, Breyer RM.. (2013) Development of an in vivo active, dual EP1 and EP3 selective antagonist based on a novel acyl sulfonamide bioisostere., 23 (1): [PMID:23218714] [10.1016/j.bmcl.2012.11.046] |
Source
Source(1):