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ID: ALA3196234
Max Phase: Preclinical
Molecular Formula: C20H16BrN3O2
Molecular Weight: 410.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1cccnc1)c1ccccc1OCc1cccc(Br)c1
Standard InChI: InChI=1S/C20H16BrN3O2/c21-17-7-3-5-15(11-17)14-26-19-9-2-1-8-18(19)20(25)24-23-13-16-6-4-10-22-12-16/h1-13H,14H2,(H,24,25)/b23-13+
Standard InChI Key: KYASGNPPCNMSKJ-YDZHTSKRSA-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: 410.27 | Molecular Weight (Monoisotopic): 409.0426 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.93 | CX Basic pKa: 4.38 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
