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ID: ALA309569
Max Phase: Preclinical
Molecular Formula: C14H11Cl2NO2
Molecular Weight: 296.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccccc1Nc1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C14H11Cl2NO2/c15-10-6-11(16)8-12(7-10)17-13-4-2-1-3-9(13)5-14(18)19/h1-4,6-8,17H,5H2,(H,18,19)
Standard InChI Key: XQGOLOQMSOYPPT-UHFFFAOYSA-N
Associated Targets(Human)
Transthyretin 2847 Activities
Cyclooxygenase 1258 Activities
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Associated Targets(non-human)
Cyclooxygenase 304 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: 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: 296.15 | Molecular Weight (Monoisotopic): 295.0167 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.05 |
References
| 1. Moser P, Sallmann A, Wiesenberg I.. (1990) Synthesis and quantitative structure-activity relationships of diclofenac analogues., 33 (9): [PMID:2118185] [10.1021/jm00171a008] |
| 2. Oza VB, Smith C, Raman P, Koepf EK, Lashuel HA, Petrassi HM, Chiang KP, Powers ET, Sachettinni J, Kelly JW.. (2002) Synthesis, structure, and activity of diclofenac analogues as transthyretin amyloid fibril formation inhibitors., 45 (2): [PMID:11784137] [10.1021/jm010257n] |
| 3. Arvind K, Solomon KA, Rajan SS. (2013) QSAR studies on diclofenac analogues as potent cyclooxygenase inhibitors using CoMFA and CoMSIA, [10.1007/s00044-013-0771-5] |
Source
Source(1):