ID: ALA2075000
Chembl Id: CHEMBL2075000
Cas Number: 57596-70-0
PubChem CID: 42479
Max Phase: Preclinical
Molecular Formula: C7H9BrClF2NO3S
Molecular Weight: 340.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC(CSC(F)(F)C(Cl)Br)C(=O)O
Standard InChI: InChI=1S/C7H9BrClF2NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)
Standard InChI Key: FFSXNJGWJHTJHD-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: 340.57 | Molecular Weight (Monoisotopic): 338.9143 | AlogP: 1.86 | #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: 3.12 | CX Basic pKa: | CX LogP: 1.06 | CX LogD: -2.45 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.72 | 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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