| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3409528
Max Phase: Preclinical
Molecular Formula: C22H28Li2N3O7PS
Molecular Weight: 511.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccs1)C(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C22H30N3O7PS.2Li/c1-15(2)11-18(20(26)24-19(21(27)28)12-17-9-6-10-34-17)25-33(30,31)14-23-22(29)32-13-16-7-4-3-5-8-16;;/h3-10,15,18-19H,11-14H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31);;/q;2*+1/p-2/t18-,19-;;/m0../s1
Standard InChI Key: NCDVNGIDJZSLOT-JYRWABTFSA-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: 511.54 | Molecular Weight (Monoisotopic): 511.1542 | AlogP: 2.93 | #Rotatable Bonds: 13 |
| Polar Surface Area: 154.06 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.04 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: -2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -0.42 |
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):