ID: ALA2075014
Chembl Id: CHEMBL2075014
PubChem CID: 3371179
Max Phase: Preclinical
Molecular Formula: C8H15NO4S
Molecular Weight: 221.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC(CSCCCO)C(=O)O
Standard InChI: InChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)
Standard InChI Key: FMWPQZPFBAHHMB-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: 221.28 | Molecular Weight (Monoisotopic): 221.0722 | AlogP: -0.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: -1.06 | CX LogD: -4.27 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.51 | Np Likeness Score: 0.03 |
| 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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