| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2111939
Max Phase: Preclinical
Molecular Formula: C21H32N8O
Molecular Weight: 412.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)c1nccc(N2[C@H](C)CN(c3ccnc(N4CCN(C)CC4)n3)C[C@@H]2C)n1
Standard InChI: InChI=1S/C21H32N8O/c1-15-13-28(14-16(2)29(15)19-6-7-22-20(24-19)17(3)30)18-5-8-23-21(25-18)27-11-9-26(4)10-12-27/h5-8,15-17,30H,9-14H2,1-4H3/t15-,16+,17-/m0/s1
Standard InChI Key: HMCOWIZZDSWTIH-BBWFWOEESA-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 |
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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: 412.54 | Molecular Weight (Monoisotopic): 412.2699 | AlogP: 1.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.75 | 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: 7.28 | CX LogP: 3.06 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.80 | Np Likeness Score: -1.05 |
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):