| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790244
Max Phase: Preclinical
Molecular Formula: C37H51N5O9
Molecular Weight: 709.84
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)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C37H51N5O9/c1-22(4-13-33(45)50-19-18-39-41-38)28-11-12-29-27-10-7-24-20-26(14-16-36(24,2)30(27)15-17-37(28,29)3)51-35(47)31(21-32(43)44)40-34(46)23-5-8-25(9-6-23)42(48)49/h5-6,8-9,22,24,26-31H,4,7,10-21H2,1-3H3,(H,40,46)(H,43,44)/t22-,24-,26-,27+,28-,29+,30+,31+,36+,37-/m1/s1
Standard InChI Key: BRRXQEDBCTXTNU-ZROOHNCFSA-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: 709.84 | Molecular Weight (Monoisotopic): 709.3687 | AlogP: 7.01 | #Rotatable Bonds: 14 |
| Polar Surface Area: 210.90 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 6.36 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.04 | Np Likeness Score: 0.91 |
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):