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ID: ALA4781666
Max Phase: Preclinical
Molecular Formula: C39H55N5O10
Molecular Weight: 753.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)OCCOCCN=[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/C39H55N5O10/c1-24(4-13-35(47)53-21-20-52-19-18-41-43-40)30-11-12-31-29-10-7-26-22-28(14-16-38(26,2)32(29)15-17-39(30,31)3)54-37(49)33(23-34(45)46)42-36(48)25-5-8-27(9-6-25)44(50)51/h5-6,8-9,24,26,28-33H,4,7,10-23H2,1-3H3,(H,42,48)(H,45,46)/t24-,26-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1
Standard InChI Key: GZRRTSBHFRYQDA-BIAISYAISA-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: 753.89 | Molecular Weight (Monoisotopic): 753.3949 | AlogP: 7.03 | #Rotatable Bonds: 17 |
| Polar Surface Area: 220.13 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 2.83 |
| Aromatic Rings: 1 | Heavy Atoms: 54 | QED Weighted: 0.03 | Np Likeness Score: 0.78 |
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):