| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4112853
Max Phase: Preclinical
Molecular Formula: C26H24N4O2
Molecular Weight: 424.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C26H24N4O2/c1-2-18-25-17(14-27-18)23(24-21(28-25)11-6-12-22(24)31)15-7-5-8-16(13-15)32-26-29-19-9-3-4-10-20(19)30-26/h3-5,7-10,13-14,23,27-28H,2,6,11-12H2,1H3,(H,29,30)/t23-/m1/s1
Standard InChI Key: BRXHKUKMMZTVRE-HSZRJFAPSA-N
Associated Targets(Human)
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
AURKB Tchem Serine/threonine-protein kinase Aurora (2 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 424.50 | Molecular Weight (Monoisotopic): 424.1899 | AlogP: 5.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 2.72 | CX LogP: 4.79 | CX LogD: 4.78 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -0.73 |
References
| 1. (2015) Anti-cancer compound and pharmaceutical composition containing the same, |
Source
Source(1):