ID: ALA188543
Max Phase: Preclinical
Molecular Formula: C12H13N5O
Molecular Weight: 243.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(-c2c(N)noc2C)nc2cnccc21
Standard InChI: InChI=1S/C12H13N5O/c1-3-17-9-4-5-14-6-8(9)15-12(17)10-7(2)18-16-11(10)13/h4-6H,3H2,1-2H3,(H2,13,16)
Standard InChI Key: ZUEQSBHDLQSGFM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 243.27 | Molecular Weight (Monoisotopic): 243.1120 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.09 | CX LogP: 0.98 | CX LogD: 0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.35 |
| 1. Bamford MJ, Alberti MJ, Bailey N, Davies S, Dean DK, Gaiba A, Garland S, Harling JD, Jung DK, Panchal TA, Parr CA, Steadman JG, Takle AK, Townsend JT, Wilson DM, Witherington J.. (2005) (1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-ylamine derivatives: a novel class of potent MSK-1-inhibitors., 15 (14): [PMID:15950465] [10.1016/j.bmcl.2005.05.021] |
| 2. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
| 3. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
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