ID: ALA3596261
Chembl Id: CHEMBL3596261
PubChem CID: 101884830
Max Phase: Preclinical
Molecular Formula: C35H48N4O9
Molecular Weight: 668.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C35H48N4O9/c1-19(4-12-29(40)41)23-7-8-24-22-6-5-20-18-21(14-16-34(20,2)25(22)15-17-35(23,24)3)47-33(44)27(10-13-30(42)43)36-26-9-11-28(39(45)46)32-31(26)37-48-38-32/h9,11,19-25,27,36H,4-8,10,12-18H2,1-3H3,(H,40,41)(H,42,43)/t19-,20-,21-,22+,23-,24+,25+,27+,34+,35-/m1/s1
Standard InChI Key: OFFHHADQGWYMRD-HYFGXOPYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 668.79 | Molecular Weight (Monoisotopic): 668.3421 | AlogP: 6.85 | #Rotatable Bonds: 12 |
| Polar Surface Area: 194.99 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.18 | CX Basic pKa: ┄ | CX LogP: 6.12 | CX LogD: 0.59 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: 0.74 |
| 1. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
| 2. 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] |
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