| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343361
Max Phase: Preclinical
Molecular Formula: C33H41N8NaO23P2
Molecular Weight: 980.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OCc3cn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1.[Na+]
Standard InChI: InChI=1S/C33H42N8O23P2.Na/c1-13(42)35-33-36-29-23(30(49)37-33)34-12-40(29)31-27(60-18(6)47)25(58-16(4)45)22(62-31)11-56-66(52,53)64-65(50,51)55-9-20-8-41(39-38-20)32-28(61-19(7)48)26(59-17(5)46)24(57-15(3)44)21(63-32)10-54-14(2)43;/h8,12,21-22,24-28,31-32H,9-11H2,1-7H3,(H,50,51)(H,52,53)(H2,35,36,37,42,49);/q;+1/p-1/t21-,22-,24+,25-,26+,27-,28-,31-,32-;/m1./s1
Standard InChI Key: HFHCUKGALOUUMV-FGDGMONJSA-M
Associated Targets(Human)
Fucosyltransferase 9 24 Activities
Molecule Features
| 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 |
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: 980.68 | Molecular Weight (Monoisotopic): 980.1838 | AlogP: -0.86 | #Rotatable Bonds: 18 |
| Polar Surface Area: 401.93 | Molecular Species: ACID | HBA: 27 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 31 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.84 | CX Basic pKa: 0.41 | CX LogP: -3.03 | CX LogD: -7.61 |
| Aromatic Rings: 3 | Heavy Atoms: 66 | QED Weighted: 0.07 | Np Likeness Score: 0.30 |
References
| 1. Seelhorst K, Piernitzki T, Lunau N, Meier C, Hahn U.. (2014) Synthesis and analysis of potential α1,3-fucosyltransferase inhibitors., 22 (22): [PMID:25438767] [10.1016/j.bmc.2014.09.038] |
Source
Source(1):