ID: ALA4159969
Chembl Id: CHEMBL4159969
PubChem CID: 145956894
Max Phase: Preclinical
Molecular Formula: C27H35N3O12
Molecular Weight: 593.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C[C@H](NC(=O)NCc2ccc(OC)cc2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
Standard InChI: InChI=1S/C27H35N3O12/c1-14(31)29-23-20(30-27(36)28-12-18-7-9-19(37-5)10-8-18)11-21(26(35)38-6)42-25(23)24(41-17(4)34)22(40-16(3)33)13-39-15(2)32/h7-11,20,22-25H,12-13H2,1-6H3,(H,29,31)(H2,28,30,36)/t20-,22+,23+,24+,25+/m0/s1
Standard InChI Key: XRURMJAGZFONDM-KZQIJMTJSA-N
| 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: 593.59 | Molecular Weight (Monoisotopic): 593.2221 | AlogP: 0.25 | #Rotatable Bonds: 12 |
| Polar Surface Area: 193.89 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.16 | CX Basic pKa: ┄ | CX LogP: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: 0.34 |
| 1. El-Deeb IM, Guillon P, Dirr L, von Itzstein M.. (2017) Exploring inhibitor structural features required to engage the 216-loop of human parainfluenza virus type-3 hemagglutinin-neuraminidase., 8 (1): [PMID:30108698] [10.1039/C6MD00519E] |
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