| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3409531
Max Phase: Preclinical
Molecular Formula: C15H23LiN3O5P
Molecular Weight: 357.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
Standard InChI: InChI=1S/C15H24N3O5P.Li/c1-3-9-16-14(19)12(2)18-24(21,22)11-17-15(20)23-10-13-7-5-4-6-8-13;/h4-8,12H,3,9-11H2,1-2H3,(H,16,19)(H,17,20)(H2,18,21,22);/q;+1/p-1/t12-;/m0./s1
Standard InChI Key: QVOXCGUBHSJLEH-YDALLXLXSA-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: 357.35 | Molecular Weight (Monoisotopic): 357.1454 | AlogP: 1.56 | #Rotatable Bonds: 9 |
| 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: 0.72 | CX LogD: -1.58 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -0.46 |
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):