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ID: ALA4795609
Max Phase: Preclinical
Molecular Formula: C44H65N7O13
Molecular Weight: 900.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)OCCOCCOCCOCCOCCN=[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/C44H65N7O13/c1-28(4-11-39(54)62-25-24-61-23-22-60-21-20-59-19-18-58-17-16-46-50-45)32-7-8-33-31-6-5-29-26-30(12-14-43(29,2)34(31)13-15-44(32,33)3)63-42(55)36(27-38(52)53)47-35-9-10-37(51(56)57)41-40(35)48-64-49-41/h9-10,28-34,36,47H,4-8,11-27H2,1-3H3,(H,52,53)/t28-,29-,30-,31+,32-,33+,34+,36+,43+,44-/m1/s1
Standard InChI Key: UEQIVZOPDLSEID-DAUYZFDLSA-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: 900.04 | Molecular Weight (Monoisotopic): 899.4640 | AlogP: 7.29 | #Rotatable Bonds: 26 |
| Polar Surface Area: 269.67 | Molecular Species: ACID | HBA: 16 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 5.92 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.02 | Np Likeness Score: 0.54 |
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):