| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4106284
Max Phase: Preclinical
Molecular Formula: C18H27Li2N4O7P
Molecular Weight: 444.43
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](CN)C(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C18H29N4O7P.2Li/c1-12(2)8-14(16(23)21-15(9-19)17(24)25)22-30(27,28)11-20-18(26)29-10-13-6-4-3-5-7-13;;/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28);;/q;2*+1/p-2/t14-,15-;;/m0../s1
Standard InChI Key: JSGJBAACCQTYOW-WVFPUEBHSA-L
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: 444.43 | Molecular Weight (Monoisotopic): 444.1774 | AlogP: 0.59 | #Rotatable Bonds: 12 |
| 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: 2.97 | CX Basic pKa: 9.28 | CX LogP: -1.56 | CX LogD: -4.59 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: 0.11 |
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):