ID: ALA3349336
Chembl Id: CHEMBL3349336
PubChem CID: 118718319
Max Phase: Preclinical
Molecular Formula: C8H11NO5S
Molecular Weight: 135.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccccc1.O=S(=O)(O)O
Standard InChI: InChI=1S/C8H9NO.H2O4S/c1-7(10)9-8-5-3-2-4-6-8;1-5(2,3)4/h2-6H,1H3,(H,9,10);(H2,1,2,3,4)
Standard InChI Key: QTTCZZUOESFKPS-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: 135.17 | Molecular Weight (Monoisotopic): 135.0684 | AlogP: 1.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.62 | Np Likeness Score: -1.34 |
| 1. Xiong H, Turner KC, Ward ES, Jansen PL, Brouwer KL.. (2000) Altered hepatobiliary disposition of acetaminophen glucuronide in isolated perfused livers from multidrug resistance-associated protein 2-deficient TR(-) rats., 295 (1): [PMID:11046083] |
Source(1):
