| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA149048
Max Phase: Preclinical
Molecular Formula: C17H20N6O2
Molecular Weight: 340.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)c1nccc(N2CCN(c3nc4ccncc4o3)[C@@H](C)C2)n1
Standard InChI: InChI=1S/C17H20N6O2/c1-11-10-22(15-4-6-19-16(21-15)12(2)24)7-8-23(11)17-20-13-3-5-18-9-14(13)25-17/h3-6,9,11-12,24H,7-8,10H2,1-2H3/t11-,12+/m0/s1
Standard InChI Key: VFACSSVZZSYUNQ-NWDGAFQWSA-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: 340.39 | Molecular Weight (Monoisotopic): 340.1648 | AlogP: 1.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 4.81 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.13 |
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):