| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2151286
Max Phase: Preclinical
Molecular Formula: C16H16N6O
Molecular Weight: 308.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=N/c2c(=N)[nH]n3cc4c(nc23)CCC4)cc1
Standard InChI: InChI=1S/C16H16N6O/c1-23-12-7-5-11(6-8-12)19-20-14-15(17)21-22-9-10-3-2-4-13(10)18-16(14)22/h5-9H,2-4H2,1H3,(H2,17,21)/b20-19+
Standard InChI Key: RSVIUMBOCMSOAO-FMQUCBEESA-N
Associated Targets(Human)
c-Jun N-terminal kinase 2 4655 Activities
MAP kinase p38 alpha 12866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mitogen-activated protein kinase 1 40 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 308.35 | Molecular Weight (Monoisotopic): 308.1386 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.57 | CX Basic pKa: 6.92 | CX LogP: 1.90 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.95 |
References
| 1. Kaoud TS, Yan C, Mitra S, Tseng CC, Jose J, Taliaferro JM, Tuohetahuntila M, Devkota A, Sammons R, Park J, Park H, Shi Y, Hong J, Ren P, Dalby KN.. (2012) From in Silico Discovery to intra-Cellular Activity: Targeting JNK-Protein Interactions with Small Molecules., 3 (9): [PMID:23002419] [10.1021/ml300129b] |
Source
Source(1):