ID: ALA3561875
Chembl Id: CHEMBL3561875
PubChem CID: 19325390
Max Phase: Preclinical
Molecular Formula: C18H18BrClN2O
Molecular Weight: 393.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C18H18BrClN2O/c19-16-5-3-15(4-6-16)18(23)22-11-9-21(10-12-22)13-14-1-7-17(20)8-2-14/h1-8H,9-13H2
Standard InChI Key: UFGJZKRGCIMLOF-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: 393.71 | Molecular Weight (Monoisotopic): 392.0291 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| 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: 5.91 | CX LogP: 4.22 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
Source(1):
