ID: ALA610400
Chembl Id: CHEMBL610400
PubChem CID: 135976425
Max Phase: Preclinical
Molecular Formula: C32H39N9O12P2
Molecular Weight: 803.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCCCC(=O)NCc5ccc(-c6ccccc6)cc5)nn4)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C32H39N9O12P2/c33-32-36-29-26(30(45)37-32)35-19-41(29)31-28(44)27(43)24(52-31)18-51-55(48,49)53-54(46,47)50-17-23-16-40(39-38-23)14-6-2-5-9-25(42)34-15-20-10-12-22(13-11-20)21-7-3-1-4-8-21/h1,3-4,7-8,10-13,16,19,24,27-28,31,43-44H,2,5-6,9,14-15,17-18H2,(H,34,42)(H,46,47)(H,48,49)(H3,33,36,37,45)/t24-,27-,28-,31?/m1/s1
Standard InChI Key: BQZXGCGNSUSKSF-AHAVJLHNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 803.66 | Molecular Weight (Monoisotopic): 803.2193 | AlogP: 2.32 | #Rotatable Bonds: 18 |
| 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: 1.35 | CX LogD: -3.09 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.05 | Np Likeness Score: -0.15 |
| 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] |
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