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ID: ALA3728611
Max Phase: Preclinical
Molecular Formula: C19H20N4O2S
Molecular Weight: 368.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)[nH]2)cc1
Standard InChI: InChI=1S/C19H20N4O2S/c1-3-25-16-9-7-14(8-10-16)18-21-19(23-22-18)26-12-17(24)20-15-6-4-5-13(2)11-15/h4-11H,3,12H2,1-2H3,(H,20,24)(H,21,22,23)
Standard InChI Key: GACJPDMIZQTOPK-UHFFFAOYSA-N
Associated Targets(Human)
K562 73714 Activities
MDA-MB-231 73002 Activities
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NCI-H82 178 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: 368.46 | Molecular Weight (Monoisotopic): 368.1307 | AlogP: 3.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.37 | CX Basic pKa: 1.73 | CX LogP: 3.55 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -2.24 |
References
| 1. (2011) Small-molecule choline kinase inhibitors as anti-cancer therapeutics, |
Source
Source(1):