ID: ALA4542486
Chembl Id: CHEMBL4542486
PubChem CID: 60965652
Max Phase: Preclinical
Molecular Formula: C12H16BrN
Molecular Weight: 254.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(Cc1ccc(Br)cc1)CC1CC1
Standard InChI: InChI=1S/C12H16BrN/c1-14(8-10-2-3-10)9-11-4-6-12(13)7-5-11/h4-7,10H,2-3,8-9H2,1H3
Standard InChI Key: YRXIRKCOYOWFBH-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: 254.17 | Molecular Weight (Monoisotopic): 253.0466 | AlogP: 3.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.36 | CX LogP: 3.46 | CX LogD: 1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.80 | Np Likeness Score: -1.51 |
| 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] |
Source(1):
