ID: ALA4529610
Chembl Id: CHEMBL4529610
PubChem CID: 53231145
Max Phase: Preclinical
Molecular Formula: C15H16BrN
Molecular Weight: 290.20
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(Cc1ccccc1)Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C15H16BrN/c1-17(11-13-5-3-2-4-6-13)12-14-7-9-15(16)10-8-14/h2-10H,11-12H2,1H3
Standard InChI Key: WLJJUAITCXDCGG-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: Unknown | 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: 290.20 | Molecular Weight (Monoisotopic): 289.0466 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.44 | CX LogP: 4.41 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.09 |
| 1. Milne K, Sun J, Zaal EA, Mowat J, Celie PHN, Fish A, Berkers CR, Forlani G, Loayza-Puch F, Jamieson C, Agami R.. (2019) A fragment-like approach to PYCR1 inhibition., 29 (18): [PMID:31362921] [10.1016/j.bmcl.2019.07.047] |
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