ID: ALA3409516
Chembl Id: CHEMBL3409516
PubChem CID: 118731676
Max Phase: Preclinical
Molecular Formula: C20H33LiN3O5P
Molecular Weight: 427.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)CNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
Standard InChI: InChI=1S/C20H34N3O5P.Li/c1-5-16(4)12-21-19(24)18(11-15(2)3)23-29(26,27)14-22-20(25)28-13-17-9-7-6-8-10-17;/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27);/q;+1/p-1/t16?,18-;/m0./s1
Standard InChI Key: BDGXBWOCOMJHPU-IXKLIVBYSA-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: 3.22 | #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: 2.75 | CX LogD: 0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.01 |
| 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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