ID: ALA3561862
Chembl Id: CHEMBL3561862
PubChem CID: 39711955
Max Phase: Preclinical
Molecular Formula: C18H16BrClN2O2
Molecular Weight: 407.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1
Standard InChI: InChI=1S/C18H16BrClN2O2/c19-14-7-5-13(6-8-14)17(23)21-9-11-22(12-10-21)18(24)15-3-1-2-4-16(15)20/h1-8H,9-12H2
Standard InChI Key: GCFXLQNVJGFPQS-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: 407.70 | Molecular Weight (Monoisotopic): 406.0084 | AlogP: 3.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.45 |
| 1. PubChem BioAssay data set, |
Source(1):
