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ID: ALA2003871
Max Phase: Preclinical
Molecular Formula: C19H20BrN3O
Molecular Weight: 386.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cccc2c1n(CC)c(=N)n2CC(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C19H20BrN3O/c1-3-13-6-5-7-16-18(13)22(4-2)19(21)23(16)12-17(24)14-8-10-15(20)11-9-14/h5-11,21H,3-4,12H2,1-2H3
Standard InChI Key: GTTVKNOBAKSFOI-UHFFFAOYSA-N
Associated Targets(Human)
BR serine/threonine-protein kinase 1 2120 Activities
Serine/threonine-protein kinase Aurora-B 6805 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 386.29 | Molecular Weight (Monoisotopic): 385.0790 | AlogP: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.80 | CX LogP: 4.52 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):