ID: ALA552258
Chembl Id: CHEMBL552258
PubChem CID: 45270722
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N2O2
Molecular Weight: 353.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)NCCO)c1ccccc1Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C17H18Cl2N2O2/c1-11(17(23)20-9-10-22)12-5-2-3-8-15(12)21-16-13(18)6-4-7-14(16)19/h2-8,11,21-22H,9-10H2,1H3,(H,20,23)
Standard InChI Key: JFKGYWDDZQSVLS-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 353.25 | Molecular Weight (Monoisotopic): 352.0745 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.87 |
| 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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