ID: ALA2074942
Max Phase: Preclinical
Molecular Formula: C11H14N2O4S
Molecular Weight: 270.31
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Acetaminophen mercapturate
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)Nc1ccc(O)c(SCC(N)C(=O)O)c1
Standard InChI: InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)
Standard InChI Key: LLHICPSCVFRWDT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 270.31 | Molecular Weight (Monoisotopic): 270.0674 | AlogP: 0.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.65 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.49 | CX Basic pKa: 8.80 | CX LogP: -2.09 | CX LogD: -2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: -0.27 |
| 1. Chen C, Hennig GE, Manautou JE.. (2003) Hepatobiliary excretion of acetaminophen glutathione conjugate and its derivatives in transport-deficient (TR-) hyperbilirubinemic rats., 31 (1): [PMID:12756215] [10.1124/dmd.31.6.798] |
Source(1):
