| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3409535
Max Phase: Preclinical
Molecular Formula: C21H24Li2N3O7P
Molecular Weight: 463.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C21H26N3O7P.2Li/c1-15(19(25)23-18(20(26)27)12-16-8-4-2-5-9-16)24-32(29,30)14-22-21(28)31-13-17-10-6-3-7-11-17;;/h2-11,15,18H,12-14H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30);;/q;2*+1/p-2/t15-,18-;;/m0../s1
Standard InChI Key: AQGRKKWLKYBFLA-WQPBPYDNSA-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: 463.43 | Molecular Weight (Monoisotopic): 463.1508 | AlogP: 1.85 | #Rotatable Bonds: 11 |
| 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: 3.01 | CX Basic pKa: | CX LogP: 1.58 | CX LogD: -3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.06 |
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):