| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3409533
Max Phase: Preclinical
Molecular Formula: C15H20Li2N3O7P
Molecular Weight: 387.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C15H22N3O7P.2Li/c1-10(13(19)17-11(2)14(20)21)18-26(23,24)9-16-15(22)25-8-12-6-4-3-5-7-12;;/h3-7,10-11H,8-9H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H2,18,23,24);;/q;2*+1/p-2/t10-,11-;;/m0../s1
Standard InChI Key: NDTSKNIAWXJDIF-ULEGLUPFSA-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: 387.33 | Molecular Weight (Monoisotopic): 387.1195 | AlogP: 0.62 | #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: -0.07 | CX LogD: -5.54 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -0.14 |
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):