ID: ALA549974
Chembl Id: CHEMBL549974
PubChem CID: 45269894
Max Phase: Preclinical
Molecular Formula: C16H16Cl2N2O3S
Molecular Weight: 387.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)NS(C)(=O)=O)c1ccccc1Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C16H16Cl2N2O3S/c1-10(16(21)20-24(2,22)23)11-6-3-4-9-14(11)19-15-12(17)7-5-8-13(15)18/h3-10,19H,1-2H3,(H,20,21)
Standard InChI Key: ZNEWAVGEUAWOBQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 387.29 | Molecular Weight (Monoisotopic): 386.0259 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.00 | CX Basic pKa: ┄ | CX LogP: 3.48 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.96 |
| 1. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M.. (2009) Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors., 19 (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027] |
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