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ID: ALA3108784
Max Phase: Preclinical
Molecular Formula: C22H33F2N3O5
Molecular Weight: 457.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
Standard InChI: InChI=1S/C22H33F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-18(29)25-17-13-14-27(21(31)26-17)20-22(23,24)19(30)16(15-28)32-20/h2,13-14,16,19-20,28,30H,1,3-12,15H2,(H,25,26,29,31)/t16-,19-,20-/m1/s1
Standard InChI Key: NZUOHJLHMQHJNR-NSISKUIASA-N
Associated Targets(Human)
Deoxycytidine kinase 530 Activities
CCRF-CEM 65223 Activities
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HeLa 62764 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
L1210 27553 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: 457.52 | Molecular Weight (Monoisotopic): 457.2388 | AlogP: 3.15 | #Rotatable Bonds: 14 |
| Polar Surface Area: 113.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.14 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: 0.45 |
References
| 1. Pulido J, Sobczak AJ, Balzarini J, Wnuk SF.. (2014) Synthesis and cytostatic evaluation of 4-N-alkanoyl and 4-N-alkyl gemcitabine analogues., 57 (1): [PMID:24341356] [10.1021/jm401586a] |
Source
Source(1):