ID: ALA3409505
Chembl Id: CHEMBL3409505
PubChem CID: 118731660
Max Phase: Preclinical
Molecular Formula: C19H31LiN3O5P
Molecular Weight: 413.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)C.[Li+]
Standard InChI: InChI=1S/C19H32N3O5P.Li/c1-4-8-17(18(23)20-12-11-15(2)3)22-28(25,26)14-21-19(24)27-13-16-9-6-5-7-10-16;/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,20,23)(H,21,24)(H2,22,25,26);/q;+1/p-1/t17-;/m0./s1
Standard InChI Key: DOTDGBKBOODJIK-LMOVPXPDSA-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: 413.46 | Molecular Weight (Monoisotopic): 413.2080 | AlogP: 2.98 | #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: 2.37 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -0.23 |
| 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):
