ID: ALA2134683
Chembl Id: CHEMBL2134683
PubChem CID: 2881187
Max Phase: Preclinical
Molecular Formula: C21H23BrCl2N4O
Molecular Weight: 417.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.N=c1n(CCN2CCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C21H22Cl2N4O.BrH/c22-16-8-7-15(13-17(16)23)20(28)14-27-19-6-2-1-5-18(19)26(21(27)24)12-11-25-9-3-4-10-25;/h1-2,5-8,13,24H,3-4,9-12,14H2;1H
Standard InChI Key: ORCAJZOODYKMEF-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: 417.34 | Molecular Weight (Monoisotopic): 416.1171 | AlogP: 4.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.39 | CX LogP: 4.07 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.39 |
| 1. PubChem BioAssay data set, |
Source(1):
