| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4106282
Max Phase: Preclinical
Molecular Formula: C20H32LiN4O7P
Molecular Weight: 472.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)O.[Li+]
Standard InChI: InChI=1S/C20H33N4O7P.Li/c1-14(2)11-17(18(25)23-16(19(26)27)9-6-10-21)24-32(29,30)13-22-20(28)31-12-15-7-4-3-5-8-15;/h3-5,7-8,14,16-17H,6,9-13,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30);/q;+1/p-1/t16-,17-;/m0./s1
Standard InChI Key: LJPIGCVVAUGERI-QJHJCNPRSA-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: 472.48 | Molecular Weight (Monoisotopic): 472.2087 | AlogP: 1.37 | #Rotatable Bonds: 14 |
| Polar Surface Area: 180.08 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.00 | CX Basic pKa: 9.90 | CX LogP: -0.94 | CX LogD: -3.82 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: 0.28 |
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):