| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3109099
Max Phase: Preclinical
Molecular Formula: C30H46BrF2N3O9
Molecular Weight: 710.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)CCCCCCCCCCBr)nc2=O)C(F)(F)[C@@H]1OC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C30H46BrF2N3O9/c1-28(2,3)44-26(39)41-19-20-23(43-27(40)45-29(4,5)6)30(32,33)24(42-20)36-18-16-21(35-25(36)38)34-22(37)15-13-11-9-7-8-10-12-14-17-31/h16,18,20,23-24H,7-15,17,19H2,1-6H3,(H,34,35,37,38)/t20-,23-,24-/m1/s1
Standard InChI Key: LTNCIRDJVMPGHQ-AGILITTLSA-N
Associated Targets(Human)
Deoxycytidine kinase 530 Activities
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: 710.61 | Molecular Weight (Monoisotopic): 709.2385 | AlogP: 6.89 | #Rotatable Bonds: 15 |
| Polar Surface Area: 144.28 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.37 | CX Basic pKa: | CX LogP: 7.05 | CX LogD: 7.05 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: 0.03 |
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):