| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435178
Max Phase: Preclinical
Molecular Formula: C14H10BrCl2NO2
Molecular Weight: 375.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cc(Br)cc1Cl
Standard InChI: InChI=1S/C14H10BrCl2NO2/c15-9-6-10(16)14(11(17)7-9)18-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,18H,5H2,(H,19,20)
Standard InChI Key: WLGMWLLQCXPEEQ-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1939 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 375.05 | Molecular Weight (Monoisotopic): 372.9272 | AlogP: 5.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.47 | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.93 |
References
| 1. Windsor MA, Valk PL, Xu S, Banerjee S, Marnett LJ.. (2013) Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib., 23 (21): [PMID:24060487] [10.1016/j.bmcl.2013.08.097] |
Source
Source(1):