ID: ALA1934615
PubChem CID: 57390734
Max Phase: Preclinical
Molecular Formula: C54H76N2O22S3
Molecular Weight: 1201.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCSCCCCCS[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](COCc7ccc8ccccc8c7)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cccc12
Standard InChI: InChI=1S/C54H76N2O22S3/c1-56(2)33-14-8-13-32-31(33)12-9-15-38(32)81(69,70)55-18-21-79-19-6-3-7-20-80-54-47(68)43(64)50(36(25-59)75-54)78-53-46(67)42(63)49(35(24-58)73-53)77-52-45(66)41(62)48(34(23-57)72-52)76-51-44(65)40(61)39(60)37(74-51)27-71-26-28-16-17-29-10-4-5-11-30(29)22-28/h4-5,8-17,22,34-37,39-55,57-68H,3,6-7,18-21,23-27H2,1-2H3/t34-,35-,36-,37-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+/m1/s1
Standard InChI Key: XPSOJDNZNPBKLD-SIPLUIBHSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1201.39 | Molecular Weight (Monoisotopic): 1200.4052 | 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. Oka H, Koyama T, Hatano K, Matsuoka K.. (2012) Synthetic studies of bi-fluorescence-labeled maltooligosaccharides as substrates for α-amylase on the basis of fluorescence resonance energy transfer (FRET)., 20 (1): [PMID:22100259] [10.1016/j.bmc.2011.10.065] |
Source(1):