ID: ALA1192402
Chembl Id: CHEMBL1192402
Max Phase: Preclinical
Molecular Formula: C10H21N2O5P
Molecular Weight: 280.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(NC(=O)CN)P(=O)(O)CCC(=O)O
Standard InChI: InChI=1S/C10H21N2O5P/c1-7(2)5-9(12-8(13)6-11)18(16,17)4-3-10(14)15/h7,9H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
Standard InChI Key: KCDGZFXIALQQSR-UHFFFAOYSA-N
Alternative Forms:
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 280.26 | Molecular Weight (Monoisotopic): 280.1188 | AlogP: 0.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 129.72 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.55 | CX Basic pKa: 8.14 | CX LogP: -2.34 | CX LogD: -5.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: 0.22 |
| 1. Shen XB, Chen X, Zhang ZY, Wu FF, Liu XH.. (2021) Cathepsin C inhibitors as anti-inflammatory drug discovery: Challenges and opportunities., 225 [PMID:34492551] [10.1016/j.ejmech.2021.113818] |
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