| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1651839
Max Phase: Preclinical
Molecular Formula: C9H12N2O2
Molecular Weight: 180.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=CN(O)CCCc1ccncc1
Standard InChI: InChI=1S/C9H12N2O2/c12-8-11(13)7-1-2-9-3-5-10-6-4-9/h3-6,8,13H,1-2,7H2
Standard InChI Key: COXZXOPCMOMFFY-UHFFFAOYSA-N
Associated Targets(non-human)
1-deoxyxylulose-5-phosphate reductoisomerase 147 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: 180.21 | Molecular Weight (Monoisotopic): 180.0899 | AlogP: 0.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: 5.05 | CX LogP: 0.38 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.42 | Np Likeness Score: -0.26 |
References
| 1. Deng L, Endo K, Kato M, Cheng G, Yajima S, Song Y.. (2011) Structures of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase/Lipophilic Phosphonate Complexes., 2 (2): [PMID:21379374] [10.1021/ml100243r] |
Source
Source(1):