ID: ALA3604078
Chembl Id: CHEMBL3604078
PubChem CID: 122185470
Max Phase: Preclinical
Molecular Formula: C27H32N3NaO10
Molecular Weight: 559.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NCc2ccc(-c3ccccc3)cc2)O1.[Na+]
Standard InChI: InChI=1S/C27H33N3O10.Na/c1-15(31)30-21-19(32)12-27(39-2,26(37)38)40-23(21)22(34)20(33)14-29-25(36)24(35)28-13-16-8-10-18(11-9-16)17-6-4-3-5-7-17;/h3-11,19-23,32-34H,12-14H2,1-2H3,(H,28,35)(H,29,36)(H,30,31)(H,37,38);/q;+1/p-1/t19-,20+,21+,22+,23+,27+;/m0./s1
Standard InChI Key: MSUNCONYFRDTEK-RMHWWQBPSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 559.57 | Molecular Weight (Monoisotopic): 559.2166 | AlogP: -1.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 203.75 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.03 | CX Basic pKa: ┄ | CX LogP: -0.46 | CX LogD: -3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: 0.24 |
| 1. Prescher H, Gütgemann S, Frank M, Kuhfeldt E, Watzl C, Brossmer R.. (2015) Synthesis and biological evaluation of 9-N-oxamyl sialosides as Siglec-7 ligands., 23 (17): [PMID:26234906] [10.1016/j.bmc.2015.06.069] |
Source(1):
