| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3746484
Max Phase: Preclinical
Molecular Formula: C13H10N4O
Molecular Weight: 238.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nc(-c2ccncc2)c2ccccn12
Standard InChI: InChI=1S/C13H10N4O/c14-12(18)13-16-11(9-4-6-15-7-5-9)10-3-1-2-8-17(10)13/h1-8H,(H2,14,18)
Standard InChI Key: ARICZFDHNYPVCC-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 3 632 Activities
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: 238.25 | Molecular Weight (Monoisotopic): 238.0855 | AlogP: 1.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 3.88 | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.21 |
References
| 1. Adams M, Kobayashi T, Lawson JD, Saitoh M, Shimokawa K, Bigi SV, Hixon MS, Smith CR, Tatamiya T, Goto M, Russo J, Grimshaw CE, Swann S.. (2016) Fragment-based drug discovery of potent and selective MKK3/6 inhibitors., 26 (3): [PMID:26704264] [10.1016/j.bmcl.2015.11.054] |
Source
Source(1):