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ID: ALA4776137
Max Phase: Preclinical
Molecular Formula: C46H64N4O12
Molecular Weight: 865.03
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)OCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
Standard InChI: InChI=1S/C46H64N4O12/c1-28(5-12-42(54)60-22-21-59-20-19-58-18-17-48-50-47)35-10-11-36-34-8-6-30-25-32(13-15-45(30,2)37(34)14-16-46(35,36)3)61-44(56)38(27-41(52)53)49-40(51)23-29-24-43(55)62-39-26-31(57-4)7-9-33(29)39/h7,9,24,26,28,30,32,34-38H,5-6,8,10-23,25,27H2,1-4H3,(H,49,51)(H,52,53)/t28-,30-,32-,34+,35-,36+,37+,38+,45+,46-/m1/s1
Standard InChI Key: FVOQKXQPJZEUJY-AXSTTYRVSA-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: 865.03 | Molecular Weight (Monoisotopic): 864.4521 | AlogP: 7.18 | #Rotatable Bonds: 21 |
| Polar Surface Area: 225.66 | Molecular Species: ACID | HBA: 12 | 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: 5.74 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.03 | Np Likeness Score: 0.87 |
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):