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ID: ALA2007138
Max Phase: Preclinical
Molecular Formula: C10H7ClN2O2
Molecular Weight: 222.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(Nc2ccccc2)=C1Cl
Standard InChI: InChI=1S/C10H7ClN2O2/c11-7-8(10(15)13-9(7)14)12-6-4-2-1-3-5-6/h1-5H,(H2,12,13,14,15)
Standard InChI Key: HHZQTBBGRKAUIJ-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PLK3 1916 Activities
Serine/threonine-protein kinase MRCK-A 2525 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Protein kinase C zeta 2414 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Protein kinase C delta 2953 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Casein kinase II alpha 3512 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Ephrin type-A receptor 2 3499 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Protein kinase C gamma 2471 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Serine/threonine-protein kinase AKT 9192 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: 222.63 | Molecular Weight (Monoisotopic): 222.0196 | AlogP: 1.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: | CX LogP: 0.67 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -0.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):