ID: ALA526330
Chembl Id: CHEMBL526330
Cas Number: 127414-85-1
PubChem CID: 124434
Max Phase: Preclinical
Molecular Formula: C7H13NO4
Molecular Weight: 175.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
Standard InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
Standard InChI Key: FXFBVZOJVHCEDO-IBISWUOJSA-N
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 175.18 | Molecular Weight (Monoisotopic): 175.0845 | AlogP: -2.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 92.95 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 8.57 | CX LogP: -2.15 | CX LogD: -3.35 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.28 | Np Likeness Score: 2.80 |
| 1. Goldmann A, Message B, Tepfer D, Molyneux RJ, Duclos O, Boyer FD, Pan YT, Elbein AD.. (1996) Biological activities of the nortropane alkaloid, calystegine B2, and analogs: structure-function relationships., 59 (12): [PMID:8988598] [10.1021/np960409v] |
| 2. Molyneux RJ, McKenzie RA, O'Sullivan BM, Elbein AD.. (1995) Identification of the glycosidase inhibitors swainsonine and calystegine B2 in Weir vine (Ipomoea sp. Q6 [aff. calobra]) and correlation with toxicity., 58 (6): [PMID:7673932] [10.1021/np50120a009] |
| 3. Rasmussen TS, Allman S, Twigg G, Butters TD, Jensen HH.. (2011) Synthesis of N-alkylated noeurostegines and evaluation of their potential as treatment for Gaucher's disease., 21 (5): [PMID:21292481] [10.1016/j.bmcl.2010.12.106] |
| 4. Kato A, Nakagome I, Nakagawa S, Koike Y, Nash RJ, Adachi I, Hirono S.. (2014) Docking and SAR studies of calystegines: binding orientation and influence on pharmacological chaperone effects for Gaucher's disease., 22 (8): [PMID:24657053] [10.1016/j.bmc.2014.02.057] |
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