ID: ALA2074996
Chembl Id: CHEMBL2074996
PubChem CID: 64141041
Max Phase: Preclinical
Molecular Formula: C9H17NO3S
Molecular Weight: 219.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCSCC(NC(C)=O)C(=O)O
Standard InChI: InChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)
Standard InChI Key: FOBVDOWVPJDLHW-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: 219.31 | Molecular Weight (Monoisotopic): 219.0929 | AlogP: 1.11 | #Rotatable Bonds: 7 |
| 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: 4.16 | CX Basic pKa: | CX LogP: 0.90 | CX LogD: -2.17 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.16 |
| 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] |
| 2. 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(1):
