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ID: ALA2165201
Max Phase: Preclinical
Molecular Formula: C18H23BrFN3O4
Molecular Weight: 444.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(COC)n1cc(Br)nc(Nc2c(C)cc(OCF)cc2C)c1=O
Standard InChI: InChI=1S/C18H23BrFN3O4/c1-11-5-14(27-10-20)6-12(2)16(11)22-17-18(24)23(7-15(19)21-17)13(8-25-3)9-26-4/h5-7,13H,8-10H2,1-4H3,(H,21,22)
Standard InChI Key: DEUNBWHGEZKYSJ-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Associated Targets(non-human)
Plasma 10718 Activities
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Liver microsomes 8692 Activities
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Corticotropin releasing factor receptor 1 741 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: 444.30 | Molecular Weight (Monoisotopic): 443.0856 | AlogP: 3.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.26 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.79 |
References
| 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] |
Source
Source(1):