| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1099053
Max Phase: Preclinical
Molecular Formula: C22H24O5S2
Molecular Weight: 432.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)C#CC(O/C=C/S(=O)(=O)c2ccc(C)cc2)C(C)C)cc1
Standard InChI: InChI=1S/C22H24O5S2/c1-17(2)22(13-15-28(23,24)20-9-5-18(3)6-10-20)27-14-16-29(25,26)21-11-7-19(4)8-12-21/h5-12,14,16-17,22H,1-4H3/b16-14+
Standard InChI Key: OUEFRQWGIOESDF-JQIJEIRASA-N
Associated Targets(Human)
SW1573 1008 Activities
HBL-100 746 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 432.56 | Molecular Weight (Monoisotopic): 432.1065 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.10 |
References
| 1. León LG, Ríos-Luci C, Tejedor D, Pérez-Roth E, Montero JC, Pandiella A, García-Tellado F, Padrón JM.. (2010) Mitotic arrest induced by a novel family of DNA topoisomerase II inhibitors., 53 (9): [PMID:20405921] [10.1021/jm100155y] |
Source
Source(1):