ID: ALA2172740
Chembl Id: CHEMBL2172740
PubChem CID: 71462494
Max Phase: Preclinical
Molecular Formula: C17H27LiN3O5P
Molecular Weight: 385.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
Standard InChI: InChI=1S/C17H28N3O5P.Li/c1-4-18-16(21)15(10-13(2)3)20-26(23,24)12-19-17(22)25-11-14-8-6-5-7-9-14;/h5-9,13,15H,4,10-12H2,1-3H3,(H,18,21)(H,19,22)(H2,20,23,24);/q;+1/p-1/t15-;/m0./s1
Standard InChI Key: XZSYJRKQUNFSRU-RSAXXLAASA-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: 385.40 | Molecular Weight (Monoisotopic): 385.1767 | AlogP: 2.20 | #Rotatable Bonds: 10 |
| 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: 1.45 | CX LogD: -0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -0.17 |
| 1. Nasief NN, Tan H, Kong J, Hangauer D.. (2012) Water mediated ligand functional group cooperativity: the contribution of a methyl group to binding affinity is enhanced by a COO(-) group through changes in the structure and thermodynamics of the hydration waters of ligand-thermolysin complexes., 55 (19): [PMID:22894131] [10.1021/jm300472k] |
| 2. 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] |
| 3. Cramer J, Krimmer SG, Heine A, Klebe G.. (2017) Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors., 60 (13): [PMID:28590130] [10.1021/acs.jmedchem.7b00490] |
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