ID: ALA108666
Chembl Id: CHEMBL108666
Cas Number: 80266-02-0
PubChem CID: 3035992
Max Phase: Preclinical
Molecular Formula: C21H18N6O3S
Molecular Weight: 434.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N=[N+]=[N-])ccc12
Standard InChI: InChI=1S/C21H18N6O3S/c1-30-20-12-14(26-31(2,28)29)8-10-18(20)24-21-15-5-3-4-6-17(15)23-19-11-13(25-27-22)7-9-16(19)21/h3-12,26H,1-2H3,(H,23,24)
Standard InChI Key: JAHUHVVHFLBQSP-UHFFFAOYSA-N
Alternative Forms:
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 434.48 | Molecular Weight (Monoisotopic): 434.1161 | AlogP: 5.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.82 | CX Basic pKa: 7.64 | CX LogP: 3.58 | CX LogD: 3.04 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.18 | Np Likeness Score: -1.14 |
| 1. 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] |
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