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ID: ALA521949
Max Phase: Preclinical
Molecular Formula: C23H17ClFN5O2
Molecular Weight: 449.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
Standard InChI: InChI=1S/C23H17ClFN5O2/c24-18-3-1-2-4-20(18)29-22(32)14-5-7-15(8-6-14)27-21-19(25)13-26-23(30-21)28-16-9-11-17(31)12-10-16/h1-13,31H,(H,29,32)(H2,26,27,28,30)
Standard InChI Key: CLOQRRBPZHLSQE-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ZAP-70 2189 Activities
Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Insulin receptor 5558 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Ephrin type-B receptor 2 1899 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Casein kinase II 1406 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Targeting protein for Xklp2 6 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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Associated Targets(non-human)
Tyrosine-protein kinase ABL2 14 Activities
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Tyrosine-protein kinase ABL 212 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: 449.87 | Molecular Weight (Monoisotopic): 449.1055 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.23 | CX Basic pKa: 2.19 | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.42 |
References
| 1. Aliagas-Martin I, Burdick D, Corson L, Dotson J, Drummond J, Fields C, Huang OW, Hunsaker T, Kleinheinz T, Krueger E, Liang J, Moffat J, Phillips G, Pulk R, Rawson TE, Ultsch M, Walker L, Wiesmann C, Zhang B, Zhu BY, Cochran AG.. (2009) A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B., 52 (10): [PMID:19402633] [10.1021/jm9000314] |
Source
Source(1):