| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172885
Max Phase: Preclinical
Molecular Formula: C24H23N5O7
Molecular Weight: 493.48
Associated Items:
Representations
Canonical SMILES: O=c1ccn([C@@H]2O[C@H](Cn3cc(C(O)c4cccc(Oc5ccccc5)c4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C24H23N5O7/c30-19-9-10-29(24(34)25-19)23-22(33)21(32)18(36-23)13-28-12-17(26-27-28)20(31)14-5-4-8-16(11-14)35-15-6-2-1-3-7-15/h1-12,18,20-23,31-33H,13H2,(H,25,30,34)/t18-,20?,21-,22-,23-/m1/s1
Standard InChI Key: FLMMNKDCCSHASQ-IBWNSAFHSA-N
Associated Targets(Human)
Beta-galactoside alpha-2,6-sialyltransferase 1 179 Activities
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 493.48 | Molecular Weight (Monoisotopic): 493.1597 | AlogP: 0.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 164.72 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -0.02 |
References
| 1. Dobie C, Montgomery AP, Szabo R, Yu H, Skropeta D.. (2021) Synthesis and biological evaluation of selective phosphonate-bearing 1,2,3-triazole-linked sialyltransferase inhibitors., 12 (10.0): [PMID:34778769] [10.1039/D1MD00079A] |
Source
Source(1):