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ID: ALA241196
Max Phase: Preclinical
Molecular Formula: C18H30N2O6
Molecular Weight: 370.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O
Standard InChI: InChI=1S/C18H30N2O6/c1-3-4-5-6-7-8-9-19-16(24)12(2)10-20(18(19)25)17-15(23)14(22)13(11-21)26-17/h10,13-15,17,21-23H,3-9,11H2,1-2H3/t13-,14-,15+,17-/m1/s1
Standard InChI Key: RLRJEFPGPAMEHB-PNBKFKSVSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Thymidine kinase, mitochondrial 96 Activities
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Associated Targets(non-human)
Thymidine kinase 140 Activities
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Deoxynucleoside kinase 95 Activities
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Thymidine kinase 56 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: 370.45 | Molecular Weight (Monoisotopic): 370.2104 | AlogP: 0.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.92 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: 0.67 |
References
| 1. Ciliberti N, Manfredini S, Angusti A, Durini E, Solaroli N, Vertuani S, Buzzoni L, Bonache MC, Ben-Shalom E, Karlsson A, Saada A, Balzarini J.. (2007) Novel selective human mitochondrial kinase inhibitors: design, synthesis and enzymatic activity., 15 (8): [PMID:17324575] [10.1016/j.bmc.2007.01.049] |
Source
Source(1):