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ID: ALA2315053
Max Phase: Preclinical
Molecular Formula: C27H25Cl2FN2O2
Molecular Weight: 499.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC2CCC1C2)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
Standard InChI: InChI=1S/C27H25Cl2FN2O2/c28-20-8-9-26(34-15-18-6-7-21(29)14-23(18)30)19(12-20)13-22-2-1-3-24(31-22)27(33)32-25-11-16-4-5-17(25)10-16/h1-3,6-9,12,14,16-17,25H,4-5,10-11,13,15H2,(H,32,33)
Standard InChI Key: AYUGSPUFYVWZLP-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: 499.41 | Molecular Weight (Monoisotopic): 498.1277 | AlogP: 6.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.81 | CX LogP: 6.64 | CX LogD: 6.64 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.26 |
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):