| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3409529
Max Phase: Preclinical
Molecular Formula: C13H19LiN3O5P
Molecular Weight: 329.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
Standard InChI: InChI=1S/C13H20N3O5P.Li/c1-10(12(17)14-2)16-22(19,20)9-15-13(18)21-8-11-6-4-3-5-7-11;/h3-7,10H,8-9H2,1-2H3,(H,14,17)(H,15,18)(H2,16,19,20);/q;+1/p-1/t10-;/m0./s1
Standard InChI Key: YTSNDTNELBBQDR-PPHPATTJSA-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: 329.29 | Molecular Weight (Monoisotopic): 329.1141 | AlogP: 0.78 | #Rotatable Bonds: 7 |
| 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: -0.12 | CX LogD: -2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -0.23 |
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):