| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4785533
Max Phase: Preclinical
Molecular Formula: C36H49N7O9
Molecular Weight: 723.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)OCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C36H49N7O9/c1-20(4-11-31(46)50-17-16-38-42-37)24-7-8-25-23-6-5-21-18-22(12-14-35(21,2)26(23)13-15-36(24,25)3)51-34(47)28(19-30(44)45)39-27-9-10-29(43(48)49)33-32(27)40-52-41-33/h9-10,20-26,28,39H,4-8,11-19H2,1-3H3,(H,44,45)/t20-,21-,22-,23+,24-,25+,26+,28+,35+,36-/m1/s1
Standard InChI Key: PEAYJMZIZUBTMO-WNRPKZJSSA-N
Associated Targets(Human)
Beta-galactoside alpha-2,6-sialyltransferase 1 179 Activities
MDA-MB-231 73002 Activities
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Associated Targets(non-human)
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase 29 Activities
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Sialyltransferase ST3Gal-I 24 Activities
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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: 723.83 | Molecular Weight (Monoisotopic): 723.3592 | AlogP: 7.23 | #Rotatable Bonds: 14 |
| Polar Surface Area: 232.75 | Molecular Species: ACID | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.04 | Np Likeness Score: 0.75 |
References
| 1. Fu CW,Tsai HE,Chen WS,Chang TT,Chen CL,Hsiao PW,Li WS. (2021) Sialyltransferase Inhibitors Suppress Breast Cancer Metastasis., 64 (1.0): [PMID:33371679] [10.1021/acs.jmedchem.0c01477] |
Source
Source(1):