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ID: ALA2315056
Max Phase: Preclinical
Molecular Formula: C26H17Cl4FN2O4S
Molecular Weight: 614.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
Standard InChI: InChI=1S/C26H17Cl4FN2O4S/c27-17-7-9-24(37-14-15-4-5-18(28)12-22(15)31)16(10-17)11-20-2-1-3-23(32-20)26(34)33-38(35,36)25-13-19(29)6-8-21(25)30/h1-10,12-13H,11,14H2,(H,33,34)
Standard InChI Key: BPZOEMKYRIFPIG-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: 614.31 | Molecular Weight (Monoisotopic): 611.9647 | AlogP: 7.12 | #Rotatable Bonds: 8 |
| 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: 3.87 | CX Basic pKa: 1.37 | CX LogP: 7.68 | CX LogD: 6.74 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -1.50 |
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):