ID: ALA5209066
Chembl Id: CHEMBL5209066
PubChem CID: 155902985
Max Phase: Preclinical
Molecular Formula: C10H12N6O3S
Molecular Weight: 296.31
Associated Items:
Canonical SMILES: Cc1c(C(=O)NN)nnn1-c1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C10H12N6O3S/c1-6-9(10(17)13-11)14-15-16(6)7-2-4-8(5-3-7)20(12,18)19/h2-5H,11H2,1H3,(H,13,17)(H2,12,18,19)
Standard InChI Key: NJEYVIOLSUDNCU-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: 296.31 | Molecular Weight (Monoisotopic): 296.0692 | AlogP: -1.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.77 | CX Basic pKa: 2.54 | CX LogP: -0.58 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.37 | Np Likeness Score: -2.64 |
| 1. Pokhodylo N, Finiuk N, Klyuchivska O, Тupychak MA, Matiychuk V, Goreshnik E, Stoika R.. (2022) Novel N-(4-thiocyanatophenyl)-1H-1,2,3-triazole-4-carboxamides exhibit selective cytotoxic activity at nanomolar doses towards human leukemic T-cells., 241 [PMID:35973342] [10.1016/j.ejmech.2022.114633] |
| 2. 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] |
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