ID: ALA3763577
Chembl Id: CHEMBL3763577
Cas Number: 45102-60-1
PubChem CID: 14357030
Max Phase: Preclinical
Molecular Formula: C7H14N2O3S
Molecular Weight: 206.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)NCCS)C(=O)O
Standard InChI: InChI=1S/C7H14N2O3S/c8-5(7(11)12)1-2-6(10)9-3-4-13/h5,13H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1
Standard InChI Key: DACAJQHNYZRUTJ-YFKPBYRVSA-N
| 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: 206.27 | Molecular Weight (Monoisotopic): 206.0725 | AlogP: -0.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.28 | CX Basic pKa: 9.24 | CX LogP: -3.37 | CX LogD: -3.38 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.43 | Np Likeness Score: 0.33 |
| 1. Frost L, Suryadevara P, Cannell SJ, Groundwater PW, Hambleton PA, Anderson RJ.. (2016) Synthesis of diacylated γ-glutamyl-cysteamine prodrugs, and in vitro evaluation of their cytotoxicity and intracellular delivery of cysteamine., 109 [PMID:26774926] [10.1016/j.ejmech.2015.12.027] |
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