| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA148835
Max Phase: Preclinical
Molecular Formula: C13H16N6O
Molecular Weight: 272.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1nccc(N2CCN(c3cnccn3)CC2)n1
Standard InChI: InChI=1S/C13H16N6O/c20-10-11-15-2-1-12(17-11)18-5-7-19(8-6-18)13-9-14-3-4-16-13/h1-4,9,20H,5-8,10H2
Standard InChI Key: LUSAQKTZEBIPLC-UHFFFAOYSA-N
Associated Targets(Human)
Sorbitol dehydrogenase 133 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: 272.31 | Molecular Weight (Monoisotopic): 272.1386 | AlogP: 0.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 4.82 | CX LogP: 0.56 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.42 |
References
| 1. Chu-Moyer MY, Ballinger WE, Beebe DA, Berger R, Coutcher JB, Day WW, Li J, Mylari BL, Oates PJ, Weekly RM.. (2002) Orally-effective, long-acting sorbitol dehydrogenase inhibitors: synthesis, structure-activity relationships, and in vivo evaluations of novel heterocycle-substituted piperazino-pyrimidines., 45 (2): [PMID:11784155] [10.1021/jm010440g] |
Source
Source(1):