| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368683
Max Phase: Preclinical
Molecular Formula: C32H45N3O17P2
Molecular Weight: 805.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CNCCCCCCOCc4ccc5ccccc5c4)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C32H45N3O17P2/c36-24-11-13-35(32(42)34-24)30-28(40)26(38)23(49-30)18-48-53(43,44)52-54(45,46)51-31-29(41)27(39)25(37)22(50-31)16-33-12-5-1-2-6-14-47-17-19-9-10-20-7-3-4-8-21(20)15-19/h3-4,7-11,13,15,22-23,25-31,33,37-41H,1-2,5-6,12,14,16-18H2,(H,43,44)(H,45,46)(H,34,36,42)/t22-,23+,25-,26+,27-,28+,29-,30+,31+/m0/s1
Standard InChI Key: QWTPJEFEXQBUIZ-OXAWKINHSA-N
Associated Targets(Human)
Beta-1,4-galactosyltransferase 1 37 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: 805.66 | Molecular Weight (Monoisotopic): 805.2224 | AlogP: -0.27 | #Rotatable Bonds: 19 |
| Polar Surface Area: 298.02 | Molecular Species: ZWITTERION | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.73 | CX Basic pKa: 9.17 | CX LogP: -1.96 | CX LogD: -4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.06 | Np Likeness Score: 0.72 |
References
| 1. Takaya K, Nagahori N, Kurogochi M, Furuike T, Miura N, Monde K, Lee YC, Nishimura S.. (2005) Rational design, synthesis, and characterization of novel inhibitors for human beta1,4-galactosyltransferase., 48 (19): [PMID:16162007] [10.1021/jm0504297] |
Source
Source(1):