| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793095
Max Phase: Preclinical
Molecular Formula: C134H178N44O32
Molecular Weight: 2917.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCCC(=O)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)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/C134H178N44O32/c179-119-53-135-113(127(119)187)71-173-65-107(149-161-173)89-5-17-101(18-6-89)205-47-41-193-35-29-167-59-95(143-155-167)77-199-83-133(84-200-78-96-60-168(156-144-96)30-36-194-42-48-206-102-19-7-90(8-20-102)108-66-174(162-150-108)72-114-128(188)120(180)54-136-114,85-201-79-97-61-169(157-145-97)31-37-195-43-49-207-103-21-9-91(10-22-103)109-67-175(163-151-109)73-115-129(189)121(181)55-137-115)141-125(185)3-1-2-4-126(186)142-134(86-202-80-98-62-170(158-146-98)32-38-196-44-50-208-104-23-11-92(12-24-104)110-68-176(164-152-110)74-116-130(190)122(182)56-138-116,87-203-81-99-63-171(159-147-99)33-39-197-45-51-209-105-25-13-93(14-26-105)111-69-177(165-153-111)75-117-131(191)123(183)57-139-117)88-204-82-100-64-172(160-148-100)34-40-198-46-52-210-106-27-15-94(16-28-106)112-70-178(166-154-112)76-118-132(192)124(184)58-140-118/h5-28,59-70,113-124,127-132,135-140,179-184,187-192H,1-4,29-58,71-88H2,(H,141,185)(H,142,186)/t113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,127+,128+,129+,130+,131+,132+/m1/s1
Standard InChI Key: MWAPRABGKDDJFP-KNCVKOLQSA-N
Associated Targets(Human)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
GLA Tclin Alpha-galactosidase A (5444 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 2917.17 | Molecular Weight (Monoisotopic): 2915.3654 | 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: |
References
| 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
Source(1):