ID: ALA1617055
Chembl Id: CHEMBL1617055
PubChem CID: 17582559
Max Phase: Preclinical
Molecular Formula: C16H20BrN3O3
Molecular Weight: 382.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21
Standard InChI: InChI=1S/C16H20BrN3O3/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19/h2-3,10,15H,4-9H2,1H3,(H,18,21)
Standard InChI Key: RQHOUBVKPVABKV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 382.26 | Molecular Weight (Monoisotopic): 381.0688 | AlogP: 1.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.62 | CX Basic pKa: 5.84 | CX LogP: 0.50 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.38 |
| 1. PubChem BioAssay data set, |
Source(1):
