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ID: ALA5284133
Max Phase: Preclinical
Molecular Formula: C21H14BrN3O2S
Molecular Weight: 452.33
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(-c2ccc(-c3cccc(O)c3)cc2)s1)c1ccccc1Br
Standard InChI: InChI=1S/C21H14BrN3O2S/c22-18-7-2-1-6-17(18)19(27)23-21-25-24-20(28-21)14-10-8-13(9-11-14)15-4-3-5-16(26)12-15/h1-12,26H,(H,23,25,27)
Standard InChI Key: WRBRJSBQVMFDGA-UHFFFAOYSA-N
Associated Targets(Human)
PTGES Tchem Prostaglandin E synthase (3082 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)
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EPHX2 Tchem Epoxide hydratase (3844 Activities)
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Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (5266 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 452.33 | Molecular Weight (Monoisotopic): 450.9990 | AlogP: 5.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.40 | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.42 |
References
| 1. Potenza M, Giordano A, Chini MG, Saviano A, Kretzer C, Raucci F, Russo M, Lauro G, Terracciano S, Bruno I, Iorizzi M, Hofstetter RK, Pace S, Maione F, Werz O, Bifulco G.. (2023) Identification of 2-Aminoacyl-1,3,4-thiadiazoles as Prostaglandin E2 and Leukotriene Biosynthesis Inhibitors., 14 (1.0): [PMID:36655121] [10.1021/acsmedchemlett.2c00343] |
Source
Source(1):