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ID: ALA4793871
Max Phase: Preclinical
Molecular Formula: C64H86N22O15
Molecular Weight: 1403.53
Molecule Type: Unknown
Associated Items:
ID: ALA4793871
Max Phase: Preclinical
Molecular Formula: C64H86N22O15
Molecular Weight: 1403.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1
Standard InChI: InChI=1S/C64H86N22O15/c65-64(40-96-37-46-28-81(75-69-46)13-16-93-19-22-99-49-7-1-43(2-8-49)52-31-84(78-72-52)34-55-61(90)58(87)25-66-55,41-97-38-47-29-82(76-70-47)14-17-94-20-23-100-50-9-3-44(4-10-50)53-32-85(79-73-53)35-56-62(91)59(88)26-67-56)42-98-39-48-30-83(77-71-48)15-18-95-21-24-101-51-11-5-45(6-12-51)54-33-86(80-74-54)36-57-63(92)60(89)27-68-57/h1-12,28-33,55-63,66-68,87-92H,13-27,34-42,65H2/t55-,56-,57-,58-,59-,60-,61+,62+,63+/m1/s1
Standard InChI Key: RFKARSAQDWOGOR-GBEFMBCFSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 1403.53 | Molecular Weight (Monoisotopic): 1402.6643 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Martínez-Bailén M,Carmona AT,Cardona F,Matassini C,Goti A,Kubo M,Kato A,Robina I,Moreno-Vargas AJ. (2020) Synthesis of multimeric pyrrolidine iminosugar inhibitors of human β-glucocerebrosidase and α-galactosidase A: First example of a multivalent enzyme activity enhancer for Fabry disease., 192 [PMID:32146376] [10.1016/j.ejmech.2020.112173] |
Source(1):