ID: ALA90771
Chembl Id: CHEMBL90771
Cas Number: 59748-95-7
PubChem CID: 148867
Max Phase: Preclinical
Molecular Formula: C21H19N3O3S
Molecular Weight: 393.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
Standard InChI: InChI=1S/C21H19N3O3S/c1-27-16-11-12-18-20(13-16)23-19-6-4-3-5-17(19)21(18)22-14-7-9-15(10-8-14)24-28(2,25)26/h3-13,24H,1-2H3,(H,22,23)
Standard InChI Key: MXOXOMWKPSFGBE-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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| 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: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 393.47 | Molecular Weight (Monoisotopic): 393.1147 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.32 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.40 | CX Basic pKa: 8.53 | CX LogP: 3.16 | CX LogD: 2.11 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.97 |
| 1. Ferguson LR, Denny WA.. (1980) Potential antitumor agents. 33. Quantitative structure--activity relationships for mutagenic activity and antitumor activity of substituted 4'-(9-acridinylamino)methanesulfonanilide derivatives., 23 (3): [PMID:6988589] [10.1021/jm00177a011] |
| 2. Denny WA, Cain BF, Atwell GJ, Hansch C, Panthananickal A, Leo A.. (1982) Potential antitumor agents. 36. Quantitative relationships between experimental antitumor activity, toxicity, and structure for the general class of 9-anilinoacridine antitumor agents., 25 (3): [PMID:7069706] [10.1021/jm00345a015] |
| 3. McFarland JW, Gans DJ.. (1986) On the significance of clusters in the graphical display of structure-activity data., 29 (4): [PMID:3959029] [10.1021/jm00154a014] |
| 4. Henry DR, Jurs PC, Denny WA.. (1982) Structure-antitumor activity relationships of 9-anilinoacridines using pattern recognition., 25 (8): [PMID:7120279] [10.1021/jm00350a004] |
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