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ID: ALA3400989
Max Phase: Preclinical
Molecular Formula: C25H22N2O5S
Molecular Weight: 462.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(OCc2ccc3nsnc3c2)cc1OC(CCC(=O)O)c1ccccc1
Standard InChI: InChI=1S/C25H22N2O5S/c1-16(28)20-9-8-19(31-15-17-7-10-21-22(13-17)27-33-26-21)14-24(20)32-23(11-12-25(29)30)18-5-3-2-4-6-18/h2-10,13-14,23H,11-12,15H2,1H3,(H,29,30)
Standard InChI Key: OBOOWVLIZKMMIV-UHFFFAOYSA-N
Associated Targets(non-human)
Endothelin receptor ET-B 454 Activities
Endothelin receptor ET-A 1158 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: 462.53 | Molecular Weight (Monoisotopic): 462.1249 | AlogP: 5.46 | #Rotatable Bonds: 10 |
| Polar Surface Area: 98.61 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -0.57 |
References
| 1. Cai J, Liu L, Hong KH, Wang P, Li L, Cao M, Sun C, Wu X, Zong X, Chen J, Ji M.. (2015) Discovery of phenoxybutanoic acid derivatives as potent endothelin antagonists with antihypertensive activity., 23 (4): [PMID:25614116] [10.1016/j.bmc.2015.01.003] |
Source
Source(1):