| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3109105
Max Phase: Preclinical
Molecular Formula: C20H30F3N3O5
Molecular Weight: 449.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCCCCCF)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
Standard InChI: InChI=1S/C20H30F3N3O5/c21-11-8-6-4-2-1-3-5-7-9-16(28)24-15-10-12-26(19(30)25-15)18-20(22,23)17(29)14(13-27)31-18/h10,12,14,17-18,27,29H,1-9,11,13H2,(H,24,25,28,30)/t14-,17-,18-/m1/s1
Standard InChI Key: HNXLMQHTDLMFEO-ZTFGCOKTSA-N
Associated Targets(Human)
Deoxycytidine kinase 530 Activities
CCRF-CEM 65223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 449.47 | Molecular Weight (Monoisotopic): 449.2138 | AlogP: 2.55 | #Rotatable Bonds: 13 |
| 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: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: 0.16 |
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):