ID: ALA1159982
Chembl Id: CHEMBL1159982
PubChem CID: 44281364
Max Phase: Preclinical
Molecular Formula: C9H17NO6S
Molecular Weight: 267.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CS(=O)(=O)CCC(N)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C9H17NO6S/c1-2-6(8(11)12)5-17(15,16)4-3-7(10)9(13)14/h6-7H,2-5,10H2,1H3,(H,11,12)(H,13,14)
Standard InChI Key: XYMLBPTWMWTSFJ-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: 267.30 | Molecular Weight (Monoisotopic): 267.0777 | AlogP: -0.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 134.76 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.64 | CX Basic pKa: 8.69 | CX LogP: -3.67 | CX LogD: -6.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.53 | Np Likeness Score: 0.18 |
| 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):
