| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074991
Max Phase: Preclinical
Molecular Formula: C9H8Cl5NO3S
Molecular Weight: 387.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC(CS/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl)C(=O)O
Standard InChI: InChI=1S/C9H8Cl5NO3S/c1-3(16)15-4(9(17)18)2-19-8(14)6(11)5(10)7(12)13/h4H,2H2,1H3,(H,15,16)(H,17,18)/b8-6-
Standard InChI Key: HMFZXPFVUQXTHQ-VURMDHGXSA-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: 387.50 | Molecular Weight (Monoisotopic): 384.8668 | AlogP: 3.84 | #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: 2.98 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: -0.67 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.07 |
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):