| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610391
Max Phase: Preclinical
Molecular Formula: C29H33N9O12P2
Molecular Weight: 761.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C29H33N9O12P2/c30-29-33-26-23(27(42)34-29)31-16-38(26)28-25(41)24(40)21(49-28)15-48-52(45,46)50-51(43,44)47-14-19-12-37(36-35-19)13-22(39)32-20(18-9-5-2-6-10-18)11-17-7-3-1-4-8-17/h1-10,12,16,20-21,24-25,28,40-41H,11,13-15H2,(H,32,39)(H,43,44)(H,45,46)(H3,30,33,34,42)/t20?,21-,24-,25-,28?/m1/s1
Standard InChI Key: PDCSNCJRLBNEKL-SHYKTDFTSA-N
Associated Targets(Human)
Fucosyltransferase 6 19 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: 761.58 | Molecular Weight (Monoisotopic): 761.1724 | AlogP: 0.88 | #Rotatable Bonds: 15 |
| Polar Surface Area: 301.64 | Molecular Species: ACID | HBA: 18 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.84 | CX Basic pKa: 0.90 | CX LogP: 0.36 | CX LogD: -4.08 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.07 | Np Likeness Score: -0.17 |
References
| 1. Bryan MC, Lee LV, Wong CH.. (2004) High-throughput identification of fucosyltransferase inhibitors using carbohydrate microarrays., 14 (12): [PMID:15149672] [10.1016/j.bmcl.2004.04.001] |
Source
Source(1):