ID: ALA1824923
Chembl Id: CHEMBL1824923
PubChem CID: 307418
Max Phase: Preclinical
Molecular Formula: C15H13ClN2O2
Molecular Weight: 288.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1
Standard InChI: InChI=1S/C15H13ClN2O2/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16/h2-9H,1H3,(H,17,19)(H,18,20)
Standard InChI Key: PKIOTAHZAPIZMX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 288.73 | Molecular Weight (Monoisotopic): 288.0666 | AlogP: 3.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.59 |
| 1. Brown ML, Aaron W, Austin RJ, Chong A, Huang T, Jiang B, Kaizerman JA, Lee G, Lucas BS, McMinn DL, Orf J, Rong M, Toteva MM, Xu G, Ye Q, Zhong W, Degraffenreid MR, Wickramasinghe D, Powers JP, Hungate R, Johnson MG.. (2011) Discovery of amide replacements that improve activity and metabolic stability of a bis-amide smoothened antagonist hit., 21 (18): [PMID:21840217] [10.1016/j.bmcl.2011.07.052] |
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