| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3596256
Max Phase: Preclinical
Molecular Formula: C50H51N11O8
Molecular Weight: 934.03
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C50H51N11O8/c51-22-45(63)57-42(21-44(52)62)49(67)60-40(18-28-24-54-36-14-6-2-10-32(28)36)47(65)58-39(17-27-23-53-35-13-5-1-9-31(27)35)46(64)59-41(19-29-25-55-37-15-7-3-11-33(29)37)48(66)61-43(50(68)69)20-30-26-56-38-16-8-4-12-34(30)38/h1-16,23-26,39-43,53-56H,17-22,51H2,(H2,52,62)(H,57,63)(H,58,65)(H,59,64)(H,60,67)(H,61,66)(H,68,69)/t39-,40-,41-,42-,43-/m0/s1
Standard InChI Key: HWAGPPNCQOIQQB-ZSDKEGLESA-N
Associated Targets(Human)
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 15 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 934.03 | Molecular Weight (Monoisotopic): 933.3922 | AlogP: 2.23 | #Rotatable Bonds: 21 |
| Polar Surface Area: 315.07 | Molecular Species: ACID | HBA: 8 | HBD: 12 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 7.84 | CX LogP: -0.52 | CX LogD: -0.64 |
| Aromatic Rings: 8 | Heavy Atoms: 69 | QED Weighted: 0.05 | Np Likeness Score: 0.01 |
References
| 1. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
Source
Source(1):