ID: ALA3409518
Chembl Id: CHEMBL3409518
PubChem CID: 118731679
Max Phase: Preclinical
Molecular Formula: C23H31LiN3O5P
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.[Li+]
Standard InChI: InChI=1S/C23H32N3O5P.Li/c1-18(2)15-21(22(27)24-14-13-19-9-5-3-6-10-19)26-32(29,30)17-25-23(28)31-16-20-11-7-4-8-12-20;/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)(H,25,28)(H2,26,29,30);/q;+1/p-1/t21-;/m0./s1
Standard InChI Key: OWUAZJJMGXKFDL-BOXHHOBZSA-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: 461.50 | Molecular Weight (Monoisotopic): 461.2080 | AlogP: 3.42 | #Rotatable Bonds: 12 |
| Polar Surface Area: 116.76 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.06 | CX Basic pKa: ┄ | CX LogP: 3.10 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.10 |
| 1. Nasief NN, Hangauer D.. (2015) Additivity or cooperativity: which model can predict the influence of simultaneous incorporation of two or more functionalities in a ligand molecule?, 90 [PMID:25559080] [10.1016/j.ejmech.2014.11.056] |
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