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ID: ALA1090670
Max Phase: Preclinical
Molecular Formula: C20H21N5
Molecular Weight: 331.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1
Standard InChI: InChI=1S/C20H21N5/c1-24(2)12-14-5-4-6-15(9-14)19-10-18-17(7-8-21-20(18)23-19)16-11-22-25(3)13-16/h4-11,13H,12H2,1-3H3,(H,21,23)
Standard InChI Key: MENIKIFJGYYVNI-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: 331.42 | Molecular Weight (Monoisotopic): 331.1797 | AlogP: 3.69 | #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: 13.90 | CX Basic pKa: 9.02 | CX LogP: 2.81 | CX LogD: 1.18 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.39 |
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):