ID: ALA549973
Chembl Id: CHEMBL549973
PubChem CID: 45269893
Max Phase: Preclinical
Molecular Formula: C15H14FNO4S
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)NC(=O)Cc1ccccc1Oc1ccccc1F
Standard InChI: InChI=1S/C15H14FNO4S/c1-22(19,20)17-15(18)10-11-6-2-4-8-13(11)21-14-9-5-3-7-12(14)16/h2-9H,10H2,1H3,(H,17,18)
Standard InChI Key: SGDMCGKLCOGZJM-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: 323.35 | Molecular Weight (Monoisotopic): 323.0628 | AlogP: 2.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.47 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: ┄ | CX LogP: 1.93 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.24 |
| 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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