| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA347716
Max Phase: Preclinical
Molecular Formula: C17H24N6O2
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2ccnc(CCO)n2)CCN1c1ccnc([C@@H](C)O)n1
Standard InChI: InChI=1S/C17H24N6O2/c1-12-11-22(15-3-6-18-14(20-15)5-10-24)8-9-23(12)16-4-7-19-17(21-16)13(2)25/h3-4,6-7,12-13,24-25H,5,8-11H2,1-2H3/t12-,13-/m1/s1
Standard InChI Key: MLHXTNONAIYIRS-CHWSQXEVSA-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: 344.42 | Molecular Weight (Monoisotopic): 344.1961 | AlogP: 0.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.50 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 5.79 | CX LogP: 1.94 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.80 |
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):