ID: ALA1766573
Chembl Id: CHEMBL1766573
PubChem CID: 52937244
Max Phase: Preclinical
Molecular Formula: C15H12F2N4O2
Molecular Weight: 318.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
Standard InChI: InChI=1S/C15H12F2N4O2/c1-18-15-19-7-8-5-12(14(22)21(2)13(8)20-15)23-11-4-3-9(16)6-10(11)17/h3-7H,1-2H3,(H,18,19,20)
Standard InChI Key: OZULYIIGBMRTMW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 318.28 | Molecular Weight (Monoisotopic): 318.0928 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.63 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.26 |
| 1. Goldstein DM, Soth M, Gabriel T, Dewdney N, Kuglstatter A, Arzeno H, Chen J, Bingenheimer W, Dalrymple SA, Dunn J, Farrell R, Frauchiger S, La Fargue J, Ghate M, Graves B, Hill RJ, Li F, Litman R, Loe B, McIntosh J, McWeeney D, Papp E, Park J, Reese HF, Roberts RT, Rotstein D, San Pablo B, Sarma K, Stahl M, Sung ML, Suttman RT, Sjogren EB, Tan Y, Trejo A, Welch M, Weller P, Wong BR, Zecic H.. (2011) Discovery of 6-(2,4-difluorophenoxy)-2-[3-hydroxy-1-(2-hydroxyethyl)propylamino]-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (pamapimod) and 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one (R1487) as orally bioavailable and highly selective inhibitors of p38α mitogen-activated protein kinase., 54 (7): [PMID:21375264] [10.1021/jm101423y] |
| 2. Wilke KE, Fihn CA, Carlson EE.. (2018) Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition., 26 (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047] |
Source(1):
