| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3409532
Max Phase: Preclinical
Molecular Formula: C14H18Li2N3O7P
Molecular Weight: 373.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C14H20N3O7P.2Li/c1-10(13(20)15-7-12(18)19)17-25(22,23)9-16-14(21)24-8-11-5-3-2-4-6-11;;/h2-6,10H,7-9H2,1H3,(H,15,20)(H,16,21)(H,18,19)(H2,17,22,23);;/q;2*+1/p-2/t10-;;/m0../s1
Standard InChI Key: UGSMGYNPOYEWNI-XRIOVQLTSA-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: 373.30 | Molecular Weight (Monoisotopic): 373.1039 | AlogP: 0.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 154.06 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.00 | CX Basic pKa: | CX LogP: -0.59 | CX LogD: -6.08 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: -0.16 |
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):