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ID: ALA1090832
Max Phase: Preclinical
Molecular Formula: C20H20ClN5
Molecular Weight: 365.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)cc1
Standard InChI: InChI=1S/C20H20ClN5/c1-25(2)11-13-4-6-14(7-5-13)18-8-16-19(15-9-23-26(3)12-15)17(21)10-22-20(16)24-18/h4-10,12H,11H2,1-3H3,(H,22,24)
Standard InChI Key: QWJHWNIFEWOQTF-UHFFFAOYSA-N
Associated Targets(Human)
Aurora kinase A/Targeting protein for Xklp2 24 Activities
Aurora kinase B/Inner centromere protein 233 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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A549 127892 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: 365.87 | Molecular Weight (Monoisotopic): 365.1407 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.74 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 8.78 | CX LogP: 3.41 | CX LogD: 2.01 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.47 |
References
| 1. Medina JR, Grant SW, Axten JM, Miller WH, Donatelli CA, Hardwicke MA, Oleykowski CA, Liao Q, Plant R, Xiang H.. (2010) Discovery of a new series of Aurora inhibitors through truncation of GSK1070916., 20 (8): [PMID:20335034] [10.1016/j.bmcl.2010.02.091] |
Source
Source(1):