ID: ALA2075003
Chembl Id: CHEMBL2075003
Cas Number: 104713-70-4
PubChem CID: 6438163
Max Phase: Preclinical
Molecular Formula: C7H9Cl2NO3S
Molecular Weight: 258.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CS/C(Cl)=C\Cl)C(=O)O
Standard InChI: InChI=1S/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13)/b6-2-/t5-/m0/s1
Standard InChI Key: LPPJGTSPIBSYQO-YLNOTJRMSA-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: 258.13 | Molecular Weight (Monoisotopic): 256.9680 | AlogP: 1.59 | #Rotatable Bonds: 5 |
| 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: 3.42 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: -2.03 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: 0.28 |
| 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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