ID: ALA3561798
Chembl Id: CHEMBL3561798
PubChem CID: 73330410
Max Phase: Preclinical
Molecular Formula: C17H23BrN2O
Molecular Weight: 351.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)N1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
Standard InChI: InChI=1S/C17H23BrN2O/c1-3-14(2)19-10-12-20(13-11-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9,14H,3,10-13H2,1-2H3/b9-6+
Standard InChI Key: CPPQQBDODKHBIF-RMKNXTFCSA-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: 351.29 | Molecular Weight (Monoisotopic): 350.0994 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.99 | CX LogP: 3.69 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.91 |
| 1. PubChem BioAssay data set, |
Source(1):
