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ID: ALA4786588
Max Phase: Preclinical
Molecular Formula: C43H63N5O12
Molecular Weight: 842.00
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)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C43H63N5O12/c1-28(4-13-39(51)59-25-24-58-23-22-57-21-20-56-19-18-45-47-44)34-11-12-35-33-10-7-30-26-32(14-16-42(30,2)36(33)15-17-43(34,35)3)60-41(53)37(27-38(49)50)46-40(52)29-5-8-31(9-6-29)48(54)55/h5-6,8-9,28,30,32-37H,4,7,10-27H2,1-3H3,(H,46,52)(H,49,50)/t28-,30-,32-,33+,34-,35+,36+,37+,42+,43-/m1/s1
Standard InChI Key: XGIDTHMONBWKLK-JSBWIFKASA-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: 842.00 | Molecular Weight (Monoisotopic): 841.4473 | AlogP: 7.06 | #Rotatable Bonds: 23 |
| Polar Surface Area: 238.59 | Molecular Species: ACID | HBA: 12 | 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: 6.21 | CX LogD: 2.74 |
| Aromatic Rings: 1 | Heavy Atoms: 60 | QED Weighted: 0.02 | Np Likeness Score: 0.70 |
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):