| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605663
Max Phase: Preclinical
Molecular Formula: C15H24N2O16P2
Molecular Weight: 550.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(C2O[C@H](COP(=O)(O)CP(=O)(O)OC3OC(O)C(O)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C15H24N2O16P2/c18-6-1-2-17(15(25)16-6)12-9(21)7(19)5(31-12)3-30-34(26,27)4-35(28,29)33-14-11(23)8(20)10(22)13(24)32-14/h1-2,5,7-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H,16,18,25)/t5-,7-,8?,9-,10?,11?,12?,13?,14?/m1/s1
Standard InChI Key: YXDPDZXUCYFTSS-PAMMDAJRSA-N
Associated Targets(non-human)
Beta-1,4-galactosyltransferase 1 61 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: 550.30 | Molecular Weight (Monoisotopic): 550.0601 | AlogP: -4.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 287.76 | Molecular Species: ACID | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.76 | CX Basic pKa: | CX LogP: -5.26 | CX LogD: -9.88 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: 1.33 |
References
| 1. Schmidt RR, Frische K. (1993) A new galactosyl transferase inhibitor, 3 (8): [10.1016/S0960-894X(00)80055-4] |
Source
Source(1):