| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368470
Max Phase: Preclinical
Molecular Formula: C23H33N3O8S
Molecular Weight: 511.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1[C@H](OCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)O[C@@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C23H33N3O8S/c1-14(28)25-20-22(30)21(29)18(13-27)34-23(20)33-12-6-11-24-35(31,32)19-10-5-7-15-16(19)8-4-9-17(15)26(2)3/h4-5,7-10,18,20-24,27,29-30H,6,11-13H2,1-3H3,(H,25,28)/t18-,20-,21-,22+,23+/m0/s1
Standard InChI Key: VBYQWWMCAKMOQN-YRFMLNNJSA-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: 511.60 | Molecular Weight (Monoisotopic): 511.1988 | AlogP: -0.47 | #Rotatable Bonds: 10 |
| Polar Surface Area: 157.66 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 4.63 | CX LogP: -0.79 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -0.06 |
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):