ID: ALA2165195
Chembl Id: CHEMBL2165195
PubChem CID: 71455126
Max Phase: Preclinical
Molecular Formula: C19H23ClFN3O3
Molecular Weight: 395.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OCF)cc2C)c1=O
Standard InChI: InChI=1S/C19H23ClFN3O3/c1-11-7-16(27-10-21)12(2)6-14(11)22-18-19(25)24(8-17(20)23-18)15(9-26-3)13-4-5-13/h6-8,13,15H,4-5,9-10H2,1-3H3,(H,22,23)/t15-/m0/s1
Standard InChI Key: AYICDFKLBCUUCO-HNNXBMFYSA-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: 395.86 | Molecular Weight (Monoisotopic): 395.1412 | AlogP: 4.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.06 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.74 |
| 1. Deskus JA, Dischino DD, Mattson RJ, Ditta JL, Parker MF, Denhart DJ, Zuev D, Huang H, Hartz RA, Ahuja VT, Wong H, Mattson GK, Molski TF, Grace JE, Zueva L, Nielsen JM, Dulac H, Li YW, Guaraldi M, Azure M, Onthank D, Hayes M, Wexler E, McDonald J, Lodge NJ, Bronson JJ, Macor JE.. (2012) [18F](R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4-(2-fluoroethoxy)-2,5-dimethyl phenylamino)pyrazin-2(1H)-one: introduction of N3-phenylpyrazinones as potential CRF-R1 PET imaging agents., 22 (21): [PMID:23010264] [10.1016/j.bmcl.2012.08.112] |
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