ID: ALA3409509
Chembl Id: CHEMBL3409509
PubChem CID: 118731666
Max Phase: Preclinical
Molecular Formula: C20H30Li2N3O7P
Molecular Weight: 457.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C20H32N3O7P.2Li/c1-4-8-16(18(24)22-17(19(25)26)11-14(2)3)23-31(28,29)13-21-20(27)30-12-15-9-6-5-7-10-15;;/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29);;/q;2*+1/p-2/t16-,17-;;/m0../s1
Standard InChI Key: XYYXWJAMXRLSSZ-SZKOKKDDSA-L
| 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: 457.46 | Molecular Weight (Monoisotopic): 457.1978 | AlogP: 2.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 154.06 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.02 | CX Basic pKa: ┄ | CX LogP: 2.07 | CX LogD: -3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: 0.00 |
| 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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