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ID: ALA4785375
Max Phase: Preclinical
Molecular Formula: C42H61N7O12
Molecular Weight: 855.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)OCCOCCOCCOCCN=[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/C42H61N7O12/c1-26(4-11-37(52)59-23-22-58-21-20-57-19-18-56-17-16-44-48-43)30-7-8-31-29-6-5-27-24-28(12-14-41(27,2)32(29)13-15-42(30,31)3)60-40(53)34(25-36(50)51)45-33-9-10-35(49(54)55)39-38(33)46-61-47-39/h9-10,26-32,34,45H,4-8,11-25H2,1-3H3,(H,50,51)/t26-,27-,28-,29+,30-,31+,32+,34+,41+,42-/m1/s1
Standard InChI Key: RAEBIEPJXFNBFB-IRJVCIBLSA-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: 855.99 | Molecular Weight (Monoisotopic): 855.4378 | AlogP: 7.28 | #Rotatable Bonds: 23 |
| Polar Surface Area: 260.44 | Molecular Species: ACID | HBA: 15 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.03 | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 61 | QED Weighted: 0.02 | Np Likeness Score: 0.56 |
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):