ID: ALA1627263
Chembl Id: CHEMBL1627263
Max Phase: Preclinical
Molecular Formula: C9H18N2O5S
Molecular Weight: 266.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C[S+](=N)([O-])CCC(N)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C9H18N2O5S/c1-2-6(8(12)13)5-17(11,16)4-3-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H3-,11,12,13,14,15,16)
Standard InChI Key: USGJLWXOJJTHTC-UHFFFAOYSA-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: 266.32 | Molecular Weight (Monoisotopic): 266.0936 | AlogP: -0.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 147.53 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.86 | CX Basic pKa: 9.09 | CX LogP: -3.95 | CX LogD: -6.74 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.45 | Np Likeness Score: 0.53 |
| 1. Katoh M, Hiratake J, Kato H, Oda J. (1996) Mechanism-based inactivation of E. coli -glutamylcysteine synthetase by phosphinic acid- and sulfoximine-based transition-state analogues, 6 (13): [10.1016/S0960-894X(96)00247-8] |
Source(1):
