ID: ALA1762821
Chembl Id: CHEMBL1762821
PubChem CID: 52918270
Max Phase: Preclinical
Molecular Formula: C20H27FN6O2
Molecular Weight: 402.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN(CCCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
Standard InChI: InChI=1S/C20H27FN6O2/c1-13-16(7-8-17(22-13)29-5)18-14(2)25-27-19(18)23-15(3)24-20(27)26(10-6-9-21)11-12-28-4/h7-8H,6,9-12H2,1-5H3
Standard InChI Key: WNKGAMFIVPSMFX-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: 402.47 | Molecular Weight (Monoisotopic): 402.2180 | AlogP: 2.93 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.06 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.47 |
| 1. Zuev D, Mattson RJ, Huang H, Mattson GK, Zueva L, Nielsen JM, Kozlowski ES, Huang XS, Wu D, Gao Q, Lodge NJ, Bronson JJ, Macor JE.. (2011) Potential CRF1R PET imaging agents: N-fluoroalkyl-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethyl-N-alkylpyrazolo[1,5-a][1,3,5]triazin-4-amines., 21 (8): [PMID:21411322] [10.1016/j.bmcl.2011.02.050] |
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