ID: ALA3409513
Chembl Id: CHEMBL3409513
PubChem CID: 118731672
Max Phase: Preclinical
Molecular Formula: C20H33LiN3O5P
Molecular Weight: 427.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
Standard InChI: InChI=1S/C20H34N3O5P.Li/c1-4-5-9-12-21-19(24)18(13-16(2)3)23-29(26,27)15-22-20(25)28-14-17-10-7-6-8-11-17;/h6-8,10-11,16,18H,4-5,9,12-15H2,1-3H3,(H,21,24)(H,22,25)(H2,23,26,27);/q;+1/p-1/t18-;/m0./s1
Standard InChI Key: OXNWZXYOVNGMTM-FERBBOLQSA-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: 427.48 | Molecular Weight (Monoisotopic): 427.2236 | AlogP: 3.37 | #Rotatable Bonds: 13 |
| 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: 2.79 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -0.06 |
| 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] |
Source(1):
