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ID: ALA2409321
Max Phase: Preclinical
Molecular Formula: C7H11NO3
Molecular Weight: 157.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC[C@H](O)[C@H]2[C@@H](O)CN12
Standard InChI: InChI=1S/C7H11NO3/c9-4-1-2-6(11)8-3-5(10)7(4)8/h4-5,7,9-10H,1-3H2/t4-,5-,7-/m0/s1
Standard InChI Key: ZHVIEQKJYARANP-VPLCAKHXSA-N
Associated Targets(non-human)
Beta-glucuronidase 291 Activities
Alpha-L-fucosidase 1 358 Activities
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Glucosylceramidase 58 Activities
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Beta-galactosidase 500 Activities
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Alpha-glucosidase 24 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: 157.17 | Molecular Weight (Monoisotopic): 157.0739 | AlogP: -1.29 | #Rotatable Bonds: 0 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.73 | CX LogD: -1.73 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.46 | Np Likeness Score: 1.32 |
References
| 1. Martínez RF, Araújo N, Jenkinson SF, Nakagawa S, Kato A, Fleet GW.. (2013) (3R,4S,5R,6R,7S)-3,4,5,7-Tetrahydroxyconidine, an azetidine analogue of 6,7-diepicastanospermine and a conformationally constrained d-deoxyaltronojirimycin, from l-arabinose., 21 (16): [PMID:23545138] [10.1016/j.bmc.2013.03.004] |
Source
Source(1):