| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA342697
Max Phase: Preclinical
Molecular Formula: C16H23N7O
Molecular Weight: 329.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncnc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
Standard InChI: InChI=1S/C16H23N7O/c1-10-7-22(16-19-9-18-13(4)20-16)8-11(2)23(10)14-5-6-17-15(21-14)12(3)24/h5-6,9-12,24H,7-8H2,1-4H3/t10-,11+,12-/m1/s1
Standard InChI Key: AHNLHQCSIYSRNV-GRYCIOLGSA-N
Associated Targets(Human)
Sorbitol dehydrogenase 133 Activities
Associated Targets(non-human)
Sorbitol dehydrogenase 84 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 329.41 | Molecular Weight (Monoisotopic): 329.1964 | AlogP: 1.13 | #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: 13.47 | CX Basic pKa: 4.89 | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -0.85 |
References
| 1. Mylari BL, Oates PJ, Zembrowski WJ, Beebe DA, Conn EL, Coutcher JB, O'Gorman MT, Linhares MC, Withbroe GJ.. (2002) A sorbitol dehydrogenase inhibitor of exceptional in vivo potency with a long duration of action: 1-(R)-[4-[4-(4,6-dimethyl[1,3,5]triazin-2-yl)- 2R,6S-dimethylpiperazin-1-yl]pyrimidin-2- yl]ethanol., 45 (20): [PMID:12238919] [10.1021/jm020288y] |
Source
Source(1):