| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4475190
Max Phase: Preclinical
Molecular Formula: C20H15BrN4O3S
Molecular Weight: 471.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2)S1
Standard InChI: InChI=1S/C20H15BrN4O3S/c21-15-5-1-14(2-6-15)10-25-11-16(23-24-25)12-28-17-7-3-13(4-8-17)9-18-19(26)22-20(27)29-18/h1-9,11H,10,12H2,(H,22,26,27)/b18-9-
Standard InChI Key: UOCHXCVPYZVORD-NVMNQCDNSA-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 471.34 | Molecular Weight (Monoisotopic): 470.0048 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.11 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.80 |
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):