| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA341857
Max Phase: Preclinical
Molecular Formula: C16H18N6O
Molecular Weight: 310.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1nccc(N2CCN(c3nc4ccccc4[nH]3)CC2)n1
Standard InChI: InChI=1S/C16H18N6O/c23-11-14-17-6-5-15(20-14)21-7-9-22(10-8-21)16-18-12-3-1-2-4-13(12)19-16/h1-6,23H,7-11H2,(H,18,19)
Standard InChI Key: VMOYTQMRXIMPBV-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: 310.36 | Molecular Weight (Monoisotopic): 310.1542 | AlogP: 1.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.26 | CX Basic pKa: 6.15 | CX LogP: 2.42 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.41 |
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):