| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4106287
Max Phase: Preclinical
Molecular Formula: C17H28LiN4O5P
Molecular Weight: 400.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCN.[Li+]
Standard InChI: InChI=1S/C17H29N4O5P.Li/c1-13(2)10-15(16(22)19-9-8-18)21-27(24,25)12-20-17(23)26-11-14-6-4-3-5-7-14;/h3-7,13,15H,8-12,18H2,1-2H3,(H,19,22)(H,20,23)(H2,21,24,25);/q;+1/p-1/t15-;/m0./s1
Standard InChI Key: ZIFYZTSWKFTOFA-RSAXXLAASA-M
Associated Targets(non-human)
Thermolysin 425 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 400.42 | Molecular Weight (Monoisotopic): 400.1876 | AlogP: 1.13 | #Rotatable Bonds: 11 |
| Polar Surface Area: 142.78 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.06 | CX Basic pKa: 9.16 | CX LogP: -0.82 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: -0.03 |
References
| 1. 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] |
Source
Source(1):