| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1557839
Max Phase: Preclinical
Molecular Formula: C23H29N3O5S
Molecular Weight: 459.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C(=O)N(C)C)cc1
Standard InChI: InChI=1S/C23H29N3O5S/c1-25(2)23(28)17-8-10-18(11-9-17)24-22(27)20-16-19(12-13-21(20)31-3)32(29,30)26-14-6-4-5-7-15-26/h8-13,16H,4-7,14-15H2,1-3H3,(H,24,27)
Standard InChI Key: ARVAAZQSMXDPTI-UHFFFAOYSA-N
Associated Targets(Human)
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 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 |
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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: 459.57 | Molecular Weight (Monoisotopic): 459.1828 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.61 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.72 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):