| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285980
Max Phase: Preclinical
Molecular Formula: C14H15N3O2S
Molecular Weight: 289.36
Associated Items:
Representations
Canonical SMILES: COc1ccc(N/C(C)=C\C(=O)Nc2nccs2)cc1
Standard InChI: InChI=1S/C14H15N3O2S/c1-10(9-13(18)17-14-15-7-8-20-14)16-11-3-5-12(19-2)6-4-11/h3-9,16H,1-2H3,(H,15,17,18)/b10-9-
Standard InChI Key: PSDSTBQRQGJBSH-KTKRTIGZSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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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 |
|---|
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: 289.36 | Molecular Weight (Monoisotopic): 289.0885 | AlogP: 3.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: 0.60 | CX LogP: 2.07 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.63 |
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):