ID: ALA559389
Chembl Id: CHEMBL559389
PubChem CID: 45269044
Max Phase: Preclinical
Molecular Formula: C23H22Cl2N2O
Molecular Weight: 413.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1NC(=O)C(C)c1ccccc1Nc1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C23H22Cl2N2O/c1-14-8-6-9-15(2)21(14)27-23(28)16(3)17-10-4-5-13-20(17)26-22-18(24)11-7-12-19(22)25/h4-13,16,26H,1-3H3,(H,27,28)
Standard InChI Key: BHTKZBRKFXIRTQ-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: 413.35 | Molecular Weight (Monoisotopic): 412.1109 | AlogP: 7.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.26 | CX LogD: 7.26 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.06 |
| 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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