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ID: ALA3729000
Max Phase: Preclinical
Molecular Formula: C20H21FN4O2S
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]2)cc1F
Standard InChI: InChI=1S/C20H21FN4O2S/c1-4-27-17-6-5-14(10-16(17)21)19-23-20(25-24-19)28-11-18(26)22-15-8-12(2)7-13(3)9-15/h5-10H,4,11H2,1-3H3,(H,22,26)(H,23,24,25)
Standard InChI Key: MIYLNJRAUWQKMY-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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Associated Targets(non-human)
Mus musculus 284745 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: 400.48 | Molecular Weight (Monoisotopic): 400.1369 | AlogP: 4.36 | #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: 8.30 | CX Basic pKa: 1.67 | CX LogP: 4.20 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -2.26 |
References
| 1. (2011) Small-molecule choline kinase inhibitors as anti-cancer therapeutics, |
Source
Source(1):