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ID: ALA4780118
Max Phase: Preclinical
Molecular Formula: C40H57N7O11
Molecular Weight: 811.93
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)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C40H57N7O11/c1-24(4-11-35(50)56-21-20-55-19-18-54-17-16-42-46-41)28-7-8-29-27-6-5-25-22-26(12-14-39(25,2)30(27)13-15-40(28,29)3)57-38(51)32(23-34(48)49)43-31-9-10-33(47(52)53)37-36(31)44-58-45-37/h9-10,24-30,32,43H,4-8,11-23H2,1-3H3,(H,48,49)/t24-,25-,26-,27+,28-,29+,30+,32+,39+,40-/m1/s1
Standard InChI Key: FOFWEYIPXRVWQC-XTRZVKHSSA-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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Danio rerio 3092 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 |
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Properties
| Molecular Weight: 811.93 | Molecular Weight (Monoisotopic): 811.4116 | AlogP: 7.26 | #Rotatable Bonds: 20 |
| Polar Surface Area: 251.21 | Molecular Species: ACID | HBA: 14 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.03 | CX Basic pKa: | CX LogP: 6.01 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 58 | QED Weighted: 0.03 | Np Likeness Score: 0.59 |
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):