| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278905
Max Phase: Preclinical
Molecular Formula: C16H10Br2N2O
Molecular Weight: 406.08
Associated Items:
Representations
Canonical SMILES: O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
Standard InChI: InChI=1S/C16H10Br2N2O/c17-13-3-1-11(2-4-13)16-12(10-21)9-20(19-16)15-7-5-14(18)6-8-15/h1-10H
Standard InChI Key: NHZNBDWVFFDKNQ-UHFFFAOYSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 406.08 | Molecular Weight (Monoisotopic): 403.9160 | AlogP: 4.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.88 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -1.44 |
References
| 1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K.. (2022) Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors., 13 (5.0): [PMID:35685617] [10.1039/d1md00280e] |
Source
Source(1):