| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605030
Max Phase: Preclinical
Molecular Formula: C14H22N2O16P2
Molecular Weight: 536.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)C3OC(O)C(O)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C14H22N2O16P2/c17-5-1-2-16(14(24)15-5)11-8(20)6(18)4(30-11)3-29-34(27,28)32-33(25,26)13-10(22)7(19)9(21)12(23)31-13/h1-2,4,6-13,18-23H,3H2,(H,25,26)(H,27,28)(H,15,17,24)/t4-,6-,7?,8-,9?,10?,11?,12?,13?/m1/s1
Standard InChI Key: BMUZRABEMJTVCK-BLCTXVHBSA-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: 536.28 | Molecular Weight (Monoisotopic): 536.0445 | AlogP: -4.77 | #Rotatable Bonds: 7 |
| 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: 1.62 | CX Basic pKa: | CX LogP: -4.85 | CX LogD: -9.46 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: 1.28 |
References
| 1. Schmidt RR, Frische K. (1993) A new galactosyl transferase inhibitor, 3 (8): [10.1016/S0960-894X(00)80055-4] |
Source
Source(1):