| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA435428
Max Phase: Preclinical
Molecular Formula: C20H26N8O
Molecular Weight: 394.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2nccc(N3C[C@@H](C)N(c4ccnc([C@@H](C)O)n4)[C@@H](C)C3)n2)cn1
Standard InChI: InChI=1S/C20H26N8O/c1-13-9-27(12-23-13)20-22-8-5-17(25-20)26-10-14(2)28(15(3)11-26)18-6-7-21-19(24-18)16(4)29/h5-9,12,14-16,29H,10-11H2,1-4H3/t14-,15+,16-/m1/s1
Standard InChI Key: UOBDMGUAUKCVNY-OWCLPIDISA-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: 394.48 | Molecular Weight (Monoisotopic): 394.2230 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 5.54 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -0.96 |
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):