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ID: ALA4472170
Max Phase: Preclinical
Molecular Formula: C20H16N4O4S
Molecular Weight: 408.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1
Standard InChI: InChI=1S/C20H16N4O4S/c1-27-16-8-4-15(5-9-16)24-11-14(22-23-24)12-28-17-6-2-13(3-7-17)10-18-19(25)21-20(26)29-18/h2-11H,12H2,1H3,(H,21,25,26)/b18-10-
Standard InChI Key: QREHBNWFOKFYBG-ZDLGFXPLSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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THP-1 (11052 Activities)
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Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (5266 Activities)
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Pparg Peroxisome proliferator-activated receptor gamma (40 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 408.44 | Molecular Weight (Monoisotopic): 408.0892 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.34 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.70 |
References
| 1. Elzahhar PA, Alaaeddine R, Ibrahim TM, Nassra R, Ismail A, Chua BSK, Frkic RL, Bruning JB, Wallner N, Knape T, von Knethen A, Labib H, El-Yazbi AF, Belal ASF.. (2019) Shooting three inflammatory targets with a single bullet: Novel multi-targeting anti-inflammatory glitazones., 167 [PMID:30818268] [10.1016/j.ejmech.2019.02.034] |
Source
Source(1):