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ID: ALA2315058
Max Phase: Preclinical
Molecular Formula: C23H21Cl2FN2O4S
Molecular Weight: 511.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
Standard InChI: InChI=1S/C23H21Cl2FN2O4S/c1-2-10-33(30,31)28-23(29)21-5-3-4-19(27-21)12-16-11-17(24)8-9-22(16)32-14-15-6-7-18(25)13-20(15)26/h3-9,11,13H,2,10,12,14H2,1H3,(H,28,29)
Standard InChI Key: JAGMAGAJWLPFFE-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: 511.40 | Molecular Weight (Monoisotopic): 510.0583 | AlogP: 5.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.36 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.74 | CX Basic pKa: 1.38 | CX LogP: 5.39 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.51 |
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):