ID: ALA5266912
Chembl Id: CHEMBL5266912
Max Phase: Preclinical
Molecular Formula: C13H12N4O3S2
Molecular Weight: 336.40
Associated Items:
Canonical SMILES: COc1ccc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc1OC
Standard InChI: InChI=1S/C13H12N4O3S2/c1-19-8-4-3-7(5-9(8)20-2)11-16-17-13(22-11)15-12-14-10(18)6-21-12/h3-5H,6H2,1-2H3,(H,14,15,17,18)
Standard InChI Key: WNVVNZURYVQTTP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 336.40 | Molecular Weight (Monoisotopic): 336.0351 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.52 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.14 |
| 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(1):
