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ID: ALA236925
Max Phase: Preclinical
Molecular Formula: C19H28N6O2
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)Oc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1
Standard InChI: InChI=1S/C19H28N6O2/c1-19(2,3)27-15-9-5-4-8-14(15)21-17-22-16(20-10-13-26)23-18(24-17)25-11-6-7-12-25/h4-5,8-9,26H,6-7,10-13H2,1-3H3,(H2,20,21,22,23,24)
Standard InChI Key: YLYZGVPSUIZOCY-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Associated Targets(non-human)
Alpha-galactosidase 39 Activities
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Beta-hexosaminidase subunit alpha 1 Activities
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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: 372.47 | Molecular Weight (Monoisotopic): 372.2274 | AlogP: 2.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 7.48 | CX LogP: 3.52 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -1.33 |
References
| 1. Huang W, Zheng W, Urban DJ, Inglese J, Sidransky E, Austin CP, Thomas CJ.. (2007) N4-phenyl modifications of N2-(2-hydroxyl)ethyl-6-(pyrrolidin-1-yl)-1,3,5-triazine-2,4-diamines enhance glucocerebrosidase inhibition by small molecules with potential as chemical chaperones for Gaucher disease., 17 (21): [PMID:17827006] [10.1016/j.bmcl.2007.08.050] |
| 2. PubChem BioAssay data set, |
Source
Source(2):