| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3235141
Max Phase: Preclinical
Molecular Formula: C14H16F2N4O4
Molecular Weight: 342.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CNCc3ccco3)[C@@H](O)C2(F)F)c(=O)n1
Standard InChI: InChI=1S/C14H16F2N4O4/c15-14(16)11(21)9(7-18-6-8-2-1-5-23-8)24-12(14)20-4-3-10(17)19-13(20)22/h1-5,9,11-12,18,21H,6-7H2,(H2,17,19,22)/t9-,11-,12-/m1/s1
Standard InChI Key: YKYUKDSMLRKWMD-YUSALJHKSA-N
Associated Targets(Human)
Ribonucleoside-diphosphate reductase M1 chain 163 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: 342.30 | Molecular Weight (Monoisotopic): 342.1140 | AlogP: 0.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 7.69 | CX LogP: -0.36 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: 0.09 |
References
| 1. Labroli MA, Dwyer MP, Shen R, Popovici-Muller J, Pu Q, Wyss D, McCoy M, Barrett D, Davis N, Seghezzi W, Shanahan F, Taricani L, Beaumont M, Malinao MC, Parry D, Guzi TJ.. (2014) The identification of novel 5'-amino gemcitabine analogs as potent RRM1 inhibitors., 22 (7): [PMID:24588962] [10.1016/j.bmc.2014.02.007] |
Source
Source(1):