| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA611881
Max Phase: Preclinical
Molecular Formula: C27H31N9O12P2
Molecular Weight: 735.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCC(=O)NCc5cccc6ccccc56)nn4)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C27H31N9O12P2/c28-27-31-24-21(25(40)32-27)30-14-36(24)26-23(39)22(38)19(47-26)13-46-50(43,44)48-49(41,42)45-12-17-11-35(34-33-17)9-8-20(37)29-10-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,11,14,19,22-23,26,38-39H,8-10,12-13H2,(H,29,37)(H,41,42)(H,43,44)(H3,28,31,32,40)/t19-,22-,23-,26?/m1/s1
Standard InChI Key: DNUNOKHUNRQYPM-MRAMLHFRSA-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: 735.54 | Molecular Weight (Monoisotopic): 735.1567 | AlogP: 0.64 | #Rotatable Bonds: 14 |
| 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: -0.49 | CX LogD: -4.93 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.08 | Np Likeness Score: -0.25 |
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):