ID: ALA2134158
Chembl Id: CHEMBL2134158
PubChem CID: 54666212
Max Phase: Preclinical
Molecular Formula: C16H19BrN2O2
Molecular Weight: 351.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(C1CC1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@@H]2CO
Standard InChI: InChI=1S/C16H19BrN2O2/c17-10-3-4-13-12(7-10)15-11(14(8-20)18-13)5-6-19(15)16(21)9-1-2-9/h3-4,7,9,11,14-15,18,20H,1-2,5-6,8H2/t11-,14+,15-/m0/s1
Standard InChI Key: SUIBKFBZOYMXIB-GLQYFDAESA-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: 351.24 | Molecular Weight (Monoisotopic): 350.0630 | AlogP: 2.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.99 | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.08 |
| 1. PubChem BioAssay data set, |
Source(1):
