| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3747095
Max Phase: Preclinical
Molecular Formula: C12H12N4O
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc(-c2ccncc2)nc1C(N)=O
Standard InChI: InChI=1S/C12H12N4O/c1-14-10-3-2-9(16-11(10)12(13)17)8-4-6-15-7-5-8/h2-7,14H,1H3,(H2,13,17)
Standard InChI Key: UWTHLLOIVQONEK-UHFFFAOYSA-N
Associated Targets(Human)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
MAP2K3 Tchem Dual specificity mitogen-activated protein kinase kinase 3 (632 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: 228.25 | Molecular Weight (Monoisotopic): 228.1011 | AlogP: 1.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.83 | 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):