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ID: ALA4800187
Max Phase: Preclinical
Molecular Formula: C42H56N4O10
Molecular Weight: 776.93
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)OCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
Standard InChI: InChI=1S/C42H56N4O10/c1-24(5-12-38(50)54-18-17-44-46-43)31-10-11-32-30-8-6-26-21-28(13-15-41(26,2)33(30)14-16-42(31,32)3)55-40(52)34(23-37(48)49)45-36(47)19-25-20-39(51)56-35-22-27(53-4)7-9-29(25)35/h7,9,20,22,24,26,28,30-34H,5-6,8,10-19,21,23H2,1-4H3,(H,45,47)(H,48,49)/t24-,26-,28-,30+,31-,32+,33+,34+,41+,42-/m1/s1
Standard InChI Key: QGVGSSHIWHHHMV-GYYQKKBLSA-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 |
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Properties
| Molecular Weight: 776.93 | Molecular Weight (Monoisotopic): 776.3996 | AlogP: 7.14 | #Rotatable Bonds: 15 |
| Polar Surface Area: 207.20 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.22 | CX Basic pKa: | CX LogP: 5.83 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.05 | Np Likeness Score: 1.04 |
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):