| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608046
Max Phase: Preclinical
Molecular Formula: C31H37N9O12P2
Molecular Weight: 789.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C31H37N9O12P2/c32-31-35-28-25(29(44)36-31)33-18-40(28)30-27(43)26(42)23(51-30)17-50-54(47,48)52-53(45,46)49-16-21-15-39(38-37-21)13-7-12-24(41)34-22(20-10-5-2-6-11-20)14-19-8-3-1-4-9-19/h1-6,8-11,15,18,22-23,26-27,30,42-43H,7,12-14,16-17H2,(H,34,41)(H,45,46)(H,47,48)(H3,32,35,36,44)/t22?,23-,26-,27-,30?/m1/s1
Standard InChI Key: BPTYAJAIOKEOCT-HXFPNWOQSA-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: 789.64 | Molecular Weight (Monoisotopic): 789.2037 | AlogP: 1.66 | #Rotatable Bonds: 17 |
| 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: 3.26 | CX LogP: 0.88 | CX LogD: -3.56 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: -0.13 |
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):