| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3407521
Max Phase: Preclinical
Molecular Formula: C20H25LiN3O5P
Molecular Weight: 419.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.[Li+]
Standard InChI: InChI=1S/C20H26N3O5P.Li/c1-16(19(24)21-13-12-17-8-4-2-5-9-17)23-29(26,27)15-22-20(25)28-14-18-10-6-3-7-11-18;/h2-11,16H,12-15H2,1H3,(H,21,24)(H,22,25)(H2,23,26,27);/q;+1/p-1/t16-;/m0./s1
Standard InChI Key: VRGMGSKRLZICNT-NTISSMGPSA-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: 419.42 | Molecular Weight (Monoisotopic): 419.1610 | AlogP: 2.39 | #Rotatable Bonds: 10 |
| Polar Surface Area: 116.76 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.06 | CX Basic pKa: | CX LogP: 1.88 | CX LogD: -0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.29 |
References
| 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] |
Source
Source(1):