| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4798770
Max Phase: Preclinical
Molecular Formula: C38H53N7O10
Molecular Weight: 767.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)OCCOCCN=[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/C38H53N7O10/c1-22(4-11-33(48)53-19-18-52-17-16-40-44-39)26-7-8-27-25-6-5-23-20-24(12-14-37(23,2)28(25)13-15-38(26,27)3)54-36(49)30(21-32(46)47)41-29-9-10-31(45(50)51)35-34(29)42-55-43-35/h9-10,22-28,30,41H,4-8,11-21H2,1-3H3,(H,46,47)/t22-,23-,24-,25+,26-,27+,28+,30+,37+,38-/m1/s1
Standard InChI Key: XPSGRGVPAJGBOB-RFPJQHHXSA-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: 767.88 | Molecular Weight (Monoisotopic): 767.3854 | AlogP: 7.24 | #Rotatable Bonds: 17 |
| Polar Surface Area: 241.98 | Molecular Species: ACID | HBA: 13 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.04 | CX Basic pKa: | CX LogP: 6.06 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.03 | Np Likeness Score: 0.63 |
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):