| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA148585
Max Phase: Preclinical
Molecular Formula: C12H15N7O
Molecular Weight: 273.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1nccc(N2CCN(c3ncncn3)CC2)n1
Standard InChI: InChI=1S/C12H15N7O/c20-7-10-14-2-1-11(17-10)18-3-5-19(6-4-18)12-15-8-13-9-16-12/h1-2,8-9,20H,3-7H2
Standard InChI Key: DRBDDIHHJRKHCT-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: 273.30 | Molecular Weight (Monoisotopic): 273.1338 | AlogP: -0.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 4.84 | CX LogP: 0.73 | CX LogD: 0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.28 |
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):