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ID: ALA179158
Max Phase: Preclinical
Molecular Formula: C12H9FN4
Molecular Weight: 228.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(Cc2[nH]cnc3ncnc2-3)cc1
Standard InChI: InChI=1S/C12H9FN4/c13-9-3-1-8(2-4-9)5-10-11-12(16-6-14-10)17-7-15-11/h1-4,6-7H,5H2,(H,14,15,16,17)
Standard InChI Key: CKQJSBLDFOJNTO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase RAF 4169 Activities
Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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cAMP-dependent protein kinase (PKA) 929 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Protein kinase C alpha 5923 Activities
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Rho-associated protein kinase 1 4723 Activities
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MAP kinase p38 alpha 12866 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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MAP kinase ERK1 4725 Activities
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MAP kinase ERK2 25055 Activities
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Associated Targets(non-human)
Ca2+/calmodulin-dependent protein kinase II (CaM kinase II) 58 Activities
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c-Jun N-terminal kinase 3 129 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: 228.23 | Molecular Weight (Monoisotopic): 228.0811 | AlogP: 2.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.85 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -0.98 |
References
| 1. Laufer SA, Domeyer DM, Scior TR, Albrecht W, Hauser DR.. (2005) Synthesis and biological testing of purine derivatives as potential ATP-competitive kinase inhibitors., 48 (3): [PMID:15689155] [10.1021/jm0408767] |
Source
Source(1):