| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA606075
Max Phase: Preclinical
Molecular Formula: C16H24N2O15P2
Molecular Weight: 546.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)CC3=CC(O)C(O)C(CO)O3)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C16H24N2O15P2/c19-4-9-12(22)8(20)3-7(31-9)6-34(26,27)33-35(28,29)30-5-10-13(23)14(24)15(32-10)18-2-1-11(21)17-16(18)25/h1-3,8-10,12-15,19-20,22-24H,4-6H2,(H,26,27)(H,28,29)(H,17,21,25)/t8?,9?,10-,12?,13-,14-,15?/m1/s1
Standard InChI Key: QPKXYGVIVBDPHQ-WEDSKWJTSA-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: 546.32 | Molecular Weight (Monoisotopic): 546.0652 | AlogP: -3.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 267.53 | Molecular Species: ACID | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.90 | CX Basic pKa: | CX LogP: -5.01 | CX LogD: -9.62 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: 1.45 |
References
| 1. Schmidt RR, Frische K. (1993) A new galactosyl transferase inhibitor, 3 (8): [10.1016/S0960-894X(00)80055-4] |
Source
Source(1):