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ID: ALA4793269
Max Phase: Preclinical
Molecular Formula: C41H59N5O11
Molecular Weight: 797.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)OCCOCCOCCN=[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/C41H59N5O11/c1-26(4-13-37(49)56-23-22-55-21-20-54-19-18-43-45-42)32-11-12-33-31-10-7-28-24-30(14-16-40(28,2)34(31)15-17-41(32,33)3)57-39(51)35(25-36(47)48)44-38(50)27-5-8-29(9-6-27)46(52)53/h5-6,8-9,26,28,30-35H,4,7,10-25H2,1-3H3,(H,44,50)(H,47,48)/t26-,28-,30-,31+,32-,33+,34+,35+,40+,41-/m1/s1
Standard InChI Key: LKFGBYGBWFZKON-KSOBMHRPSA-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: 797.95 | Molecular Weight (Monoisotopic): 797.4211 | AlogP: 7.04 | #Rotatable Bonds: 20 |
| Polar Surface Area: 229.36 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 6.26 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 57 | QED Weighted: 0.03 | Np Likeness Score: 0.74 |
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):