| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA607743
Max Phase: Preclinical
Molecular Formula: C20H32N5O16P
Molecular Weight: 629.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC(=O)NC1C(O)CC(OP(=O)(O)OC[C@H]2OC(n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)OC1[C@H](O)C(O)CO
Standard InChI: InChI=1S/C20H32N5O16P/c21-4-11(29)24-12-7(27)3-20(18(33)34,40-16(12)13(30)8(28)5-26)41-42(36,37)38-6-9-14(31)15(32)17(39-9)25-2-1-10(22)23-19(25)35/h1-2,7-9,12-17,26-28,30-32H,3-6,21H2,(H,24,29)(H,33,34)(H,36,37)(H2,22,23,35)/t7?,8?,9-,12?,13-,14-,15-,16?,17?,20?/m1/s1
Standard InChI Key: ADBBPRGEOJTHFJ-ZZKZLDMASA-N
Associated Targets(non-human)
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,6-sialyltransferase 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: 629.47 | Molecular Weight (Monoisotopic): 629.1582 | AlogP: -6.33 | #Rotatable Bonds: 12 |
| Polar Surface Area: 348.93 | Molecular Species: ACID | HBA: 18 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.47 | CX Basic pKa: 8.14 | CX LogP: -7.72 | CX LogD: -11.19 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.10 | Np Likeness Score: 1.32 |
References
| 1. Mirelis P, Brossmer R. (1995) Photoreactive CMP-sialic acids as substrates for 2,6-sialyltransferase, 5 (23): [10.1016/0960-894X(95)00491-B] |
Source
Source(1):