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ID: ALA3730524
Max Phase: Preclinical
Molecular Formula: C18H20N6O2S
Molecular Weight: 384.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc(SCC(=O)Nc3nc(C)cc(C)n3)[nH]2)cc1
Standard InChI: InChI=1S/C18H20N6O2S/c1-4-26-14-7-5-13(6-8-14)16-22-18(24-23-16)27-10-15(25)21-17-19-11(2)9-12(3)20-17/h5-9H,4,10H2,1-3H3,(H,22,23,24)(H,19,20,21,25)
Standard InChI Key: LWGQPZUNJJKFOL-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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Liver microsome 8277 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: 384.47 | Molecular Weight (Monoisotopic): 384.1368 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.37 | CX Basic pKa: 2.62 | CX LogP: 2.05 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -2.06 |
References
| 1. (2011) Small-molecule choline kinase inhibitors as anti-cancer therapeutics, |
Source
Source(1):