| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537364
Max Phase: Preclinical
Molecular Formula: C14H7N3O
Molecular Weight: 233.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2-c2nc3ccncc3nc21
Standard InChI: InChI=1S/C14H7N3O/c18-14-9-4-2-1-3-8(9)12-13(14)17-11-7-15-6-5-10(11)16-12/h1-7H
Standard InChI Key: CCKQIFHALGXPRA-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase, JNK 688 Activities
MONO-MAC-6 495 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 233.23 | Molecular Weight (Monoisotopic): 233.0589 | AlogP: 2.24 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.74 | 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: 3.14 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: -0.27 |
References
| 1. Schepetkin IA, Khlebnikov AI, Potapov AS, Kovrizhina AR, Matveevskaya VV, Belyanin ML, Atochin DN, Zanoza SO, Gaidarzhy NM, Lyakhov SA, Kirpotina LN, Quinn MT.. (2019) Synthesis, biological evaluation, and molecular modeling of 11H-indeno[1,2-b]quinoxalin-11-one derivatives and tryptanthrin-6-oxime as c-Jun N-terminal kinase inhibitors., 161 [PMID:30347329] [10.1016/j.ejmech.2018.10.023] |
Source
Source(1):