| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1243009
Max Phase: Preclinical
Molecular Formula: C24H20ClN5O2
Molecular Weight: 445.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C)n1
Standard InChI: InChI=1S/C24H20ClN5O2/c1-15-14-18(29-22(31)16-5-7-17(25)8-6-16)9-10-21(15)32-23-19(4-3-12-27-23)20-11-13-28-24(26-2)30-20/h3-14H,1-2H3,(H,29,31)(H,26,28,30)
Standard InChI Key: CULXCGPBYYEBGM-UHFFFAOYSA-N
Associated Targets(Human)
Aurora kinase A/Targeting protein for Xklp2 24 Activities
Serine/threonine-protein kinase Aurora-B 6805 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: 445.91 | Molecular Weight (Monoisotopic): 445.1306 | AlogP: 5.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.15 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.56 |
References
| 1. Cee VJ, Schenkel LB, Hodous BL, Deak HL, Nguyen HN, Olivieri PR, Romero K, Bak A, Be X, Bellon S, Bush TL, Cheng AC, Chung G, Coats S, Eden PM, Hanestad K, Gallant PL, Gu Y, Huang X, Kendall RL, Lin MH, Morrison MJ, Patel VF, Radinsky R, Rose PE, Ross S, Sun JR, Tang J, Zhao H, Payton M, Geuns-Meyer SD.. (2010) Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor., 53 (17): [PMID:20684549] [10.1021/jm100394y] |
Source
Source(1):