ID: ALA570538
Chembl Id: CHEMBL570538
PubChem CID: 45269905
Max Phase: Preclinical
Molecular Formula: C15H13Cl2NO2
Molecular Weight: 310.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)O)c1ccccc1Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C15H13Cl2NO2/c1-9(15(19)20)10-5-2-3-8-13(10)18-14-11(16)6-4-7-12(14)17/h2-9,18H,1H3,(H,19,20)
Standard InChI Key: QKZXQNPQDHXWTI-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 |
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| Molecular Weight: 310.18 | Molecular Weight (Monoisotopic): 309.0323 | AlogP: 4.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.05 | CX Basic pKa: ┄ | CX LogP: 4.80 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.67 |
| 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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