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ID: ALA1735397
Max Phase: Preclinical
Molecular Formula: C16H17BrN2O3
Molecular Weight: 365.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1
Standard InChI: InChI=1S/C16H17BrN2O3/c1-21-13-4-2-12(3-5-13)18-8-10-19(11-9-18)16(20)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3
Standard InChI Key: PGRUGVPJDYGBSU-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 365.23 | Molecular Weight (Monoisotopic): 364.0423 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
