| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA150803
Max Phase: Preclinical
Molecular Formula: C17H24N6O2
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
Standard InChI: InChI=1S/C17H24N6O2/c1-11-8-14(10-24)20-17(19-11)23-7-6-22(9-12(23)2)15-4-5-18-16(21-15)13(3)25/h4-5,8,12-13,24-25H,6-7,9-10H2,1-3H3/t12-,13+/m0/s1
Standard InChI Key: CLSYUIACSIHNDU-QWHCGFSZSA-N
Associated Targets(Human)
Sorbitol dehydrogenase 133 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 344.42 | Molecular Weight (Monoisotopic): 344.1961 | AlogP: 0.84 | #Rotatable Bonds: 4 |
| 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: 13.40 | CX Basic pKa: 4.78 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -1.04 |
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):