ID: ALA2074994
Chembl Id: CHEMBL2074994
PubChem CID: 64142035
Max Phase: Preclinical
Molecular Formula: C14H19NO3S
Molecular Weight: 281.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC(CSCCCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C14H19NO3S/c1-11(16)15-13(14(17)18)10-19-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)(H,17,18)
Standard InChI Key: HIRKQXQQGFYTOD-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: 281.38 | Molecular Weight (Monoisotopic): 281.1086 | AlogP: 1.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: -1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -0.26 |
| 1. Pombrio JM, Giangreco A, Li L, Wempe MF, Anders MW, Sweet DH, Pritchard JB, Ballatori N.. (2001) Mercapturic acids (N-acetylcysteine S-conjugates) as endogenous substrates for the renal organic anion transporter-1., 60 (1): [PMID:11641438] [10.1124/mol.60.5.1091] |
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