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ID: ALA4793980
Max Phase: Preclinical
Molecular Formula: C48H68N4O13
Molecular Weight: 909.09
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
Standard InChI: InChI=1S/C48H68N4O13/c1-30(5-12-44(56)63-24-23-62-22-21-61-20-19-60-18-17-50-52-49)37-10-11-38-36-8-6-32-27-34(13-15-47(32,2)39(36)14-16-48(37,38)3)64-46(58)40(29-43(54)55)51-42(53)25-31-26-45(57)65-41-28-33(59-4)7-9-35(31)41/h7,9,26,28,30,32,34,36-40H,5-6,8,10-25,27,29H2,1-4H3,(H,51,53)(H,54,55)/t30-,32-,34-,36+,37-,38+,39+,40+,47+,48-/m1/s1
Standard InChI Key: LFYWGOUERPZDHG-GWEGPRQLSA-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: 909.09 | Molecular Weight (Monoisotopic): 908.4783 | AlogP: 7.19 | #Rotatable Bonds: 24 |
| Polar Surface Area: 234.89 | Molecular Species: ACID | HBA: 13 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 65 | QED Weighted: 0.03 | Np Likeness Score: 0.83 |
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):