ID: ALA85309
Chembl Id: CHEMBL85309
PubChem CID: 44318496
Max Phase: Preclinical
Molecular Formula: C10H14N2O4
Molecular Weight: 226.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1C(=O)C=CN([C@H]2CC[C@@H](CO)O2)C1=O
Standard InChI: InChI=1S/C10H14N2O4/c11-9-7(14)3-4-12(10(9)15)8-2-1-6(5-13)16-8/h3-4,6,8-9,13H,1-2,5,11H2/t6-,8+,9?/m0/s1
Standard InChI Key: YXRRTMXELBJWHI-DZESUTGNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 226.23 | Molecular Weight (Monoisotopic): 226.0954 | AlogP: -1.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.77 | CX Basic pKa: 6.04 | CX LogP: -1.20 | CX LogD: -1.27 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: 1.22 |
| 1. Perigaud C, Gosselin G, Lefebvre I, Girardet J, Benzaria S, Barber I, Imbach J. (1993) Rational design for cytosolic delivery of nucleoside monphosphates : SATE and DTE as enzyme-labile transient phosphate protecting groups, 3 (12): [10.1016/S0960-894X(01)80709-5] |
Source(1):
