| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074995
Max Phase: Preclinical
Molecular Formula: C8H13NO3S
Molecular Weight: 203.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCSCC(NC(C)=O)C(=O)O
Standard InChI: InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)
Standard InChI Key: LKRAEHUDIUJBSF-UHFFFAOYSA-N
Associated Targets(non-human)
Solute carrier family 22 member 6 198 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 203.26 | Molecular Weight (Monoisotopic): 203.0616 | AlogP: 0.49 | #Rotatable Bonds: 6 |
| 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: 4.02 | CX Basic pKa: | CX LogP: 0.30 | CX LogD: -2.84 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.49 | Np Likeness Score: 0.26 |
References
| 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] |
Source
Source(1):