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ID: ALA2036727
Max Phase: Preclinical
Molecular Formula: C18H14ClN5
Molecular Weight: 335.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccnc(Nc3ccc(Cl)cc3)n2)nc2ccccc21
Standard InChI: InChI=1S/C18H14ClN5/c1-24-16-5-3-2-4-14(16)22-17(24)15-10-11-20-18(23-15)21-13-8-6-12(19)7-9-13/h2-11H,1H3,(H,20,21,23)
Standard InChI Key: MLYOBUVJVMVCCI-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 9192 Activities
Serine/threonine-protein kinase Aurora-B 6805 Activities
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Focal adhesion kinase 1 4730 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Protein kinase N1 787 Activities
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Tyrosine-protein kinase SRC 10310 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: 335.80 | Molecular Weight (Monoisotopic): 335.0938 | AlogP: 4.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 1.86 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.55 |
References
| 1. Determann R, Dreher J, Baumann K, Preu L, Jones PG, Totzke F, Schächtele C, Kubbutat MH, Kunick C.. (2012) 2-Anilino-4-(benzimidazol-2-yl)pyrimidines--a multikinase inhibitor scaffold with antiproliferative activity toward cancer cell lines., 53 [PMID:22560627] [10.1016/j.ejmech.2012.04.007] |
Source
Source(1):