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ID: ALA4777310
Max Phase: Preclinical
Molecular Formula: C50H72N4O14
Molecular Weight: 953.14
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)OCCOCCOCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
Standard InChI: InChI=1S/C50H72N4O14/c1-32(5-12-46(58)66-26-25-65-24-23-64-22-21-63-20-19-62-18-17-52-54-51)39-10-11-40-38-8-6-34-29-36(13-15-49(34,2)41(38)14-16-50(39,40)3)67-48(60)42(31-45(56)57)53-44(55)27-33-28-47(59)68-43-30-35(61-4)7-9-37(33)43/h7,9,28,30,32,34,36,38-42H,5-6,8,10-27,29,31H2,1-4H3,(H,53,55)(H,56,57)/t32-,34-,36-,38+,39-,40+,41+,42+,49+,50-/m1/s1
Standard InChI Key: HQUDTVGKCFNIBD-YBDDYKLVSA-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: 953.14 | Molecular Weight (Monoisotopic): 952.5045 | AlogP: 7.21 | #Rotatable Bonds: 27 |
| Polar Surface Area: 244.12 | Molecular Species: ACID | HBA: 14 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 68 | QED Weighted: 0.02 | Np Likeness Score: 0.79 |
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):