ID: ALA3590512
Chembl Id: CHEMBL3590512
PubChem CID: 122181671
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O4S
Molecular Weight: 362.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cn1c(=O)sc2ccc(Cl)cc21)Nc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C16H11ClN2O4S/c17-10-3-6-13-12(7-10)19(16(23)24-13)8-14(20)18-11-4-1-9(2-5-11)15(21)22/h1-7H,8H2,(H,18,20)(H,21,22)
Standard InChI Key: RHHHPTFTBKCDFL-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: 362.79 | Molecular Weight (Monoisotopic): 362.0128 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.40 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.16 | CX Basic pKa: ┄ | CX LogP: 3.03 | CX LogD: -0.03 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.98 |
| 1. Moriya J, Takeuchi K, Tai K, Arai K, Kobayashi N, Yoneda N, Fukunishi Y, Inoue A, Kihara M, Murakami T, Chiba K, Shimada I.. (2015) Structure-Based Development of a Protein-Protein Interaction Inhibitor Targeting Tumor Necrosis Factor Receptor-Associated Factor 6., 58 (14): [PMID:26132273] [10.1021/acs.jmedchem.5b00778] |
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