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ID: ALA2141168
Max Phase: Preclinical
Molecular Formula: C16H17BrN2O4S2
Molecular Weight: 445.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
Standard InChI: InChI=1S/C16H17BrN2O4S2/c17-14-7-8-15(24-14)25(21,22)19-13-6-2-1-5-12(13)16(20)18-10-11-4-3-9-23-11/h1-2,5-8,11,19H,3-4,9-10H2,(H,18,20)
Standard InChI Key: KKOSOTDOLRKAID-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PLK1 28605 Activities
Associated Targets(non-human)
Putative uncharacterized protein 6616 Activities
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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: 445.36 | Molecular Weight (Monoisotopic): 443.9813 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.50 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):