ID: ALA3604070
Chembl Id: CHEMBL3604070
PubChem CID: 122185455
Max Phase: Preclinical
Molecular Formula: C14H22N3NaO10
Molecular Weight: 393.35
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(N)=O)O1.[Na+]
Standard InChI: InChI=1S/C14H23N3O10.Na/c1-5(18)17-8-6(19)3-14(26-2,13(24)25)27-10(8)9(21)7(20)4-16-12(23)11(15)22;/h6-10,19-21H,3-4H2,1-2H3,(H2,15,22)(H,16,23)(H,17,18)(H,24,25);/q;+1/p-1/t6-,7+,8+,9+,10+,14+;/m0./s1
Standard InChI Key: ABLLSTRCBRMLQG-WQWNOVGQSA-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: 393.35 | Molecular Weight (Monoisotopic): 393.1383 | AlogP: -4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 217.74 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.03 | CX Basic pKa: ┄ | CX LogP: -4.06 | CX LogD: -7.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.21 | Np Likeness Score: 0.85 |
| 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] |
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