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ID: ALA1091787
Max Phase: Preclinical
Molecular Formula: C15H9ClN2O2
Molecular Weight: 284.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccnc1
Standard InChI: InChI=1S/C15H9ClN2O2/c16-12-5-3-11(4-6-12)14-18-13(15(19)20-14)8-10-2-1-7-17-9-10/h1-9H/b13-8-
Standard InChI Key: HUHGJLNVHFJWTE-JYRVWZFOSA-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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Lysosomal alpha-glucosidase 35701 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 284.70 | Molecular Weight (Monoisotopic): 284.0353 | AlogP: 3.08 | #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: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -1.51 |
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] |
| 2. PubChem BioAssay data set, |
Source
Source(2):