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ID: ALA1091766
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O2
Molecular Weight: 343.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C2=N/C(=C\c3cccnc3)C(=O)O2)ccc1Br
Standard InChI: InChI=1S/C16H11BrN2O2/c1-10-7-12(4-5-13(10)17)15-19-14(16(20)21-15)8-11-3-2-6-18-9-11/h2-9H,1H3/b14-8-
Standard InChI Key: AIDLMCGWDDGYCV-ZSOIEALJSA-N
Associated Targets(Human)
Death-associated protein kinase 3 2108 Activities
Death-associated protein kinase 1 1664 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Protein kinase C zeta 2414 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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MAP kinase ERK1 4725 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Insulin receptor 5558 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Ribosomal protein S6 kinase alpha 5 3355 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: 343.18 | Molecular Weight (Monoisotopic): 342.0004 | AlogP: 3.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -1.48 |
References
| 1. Okamoto M, Takayama K, Shimizu T, Muroya A, Furuya T.. (2010) Structure-activity relationship of novel DAPK inhibitors identified by structure-based virtual screening., 18 (7): [PMID:20206532] [10.1016/j.bmc.2010.02.018] |
Source
Source(1):