| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1762817
Max Phase: Preclinical
Molecular Formula: C19H23BrClN5O2
Molecular Weight: 468.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(CCOC)c1nc(C)nc2c(-c3ccc([76Br])cc3Cl)c(C)nn12
Standard InChI: InChI=1S/C19H23BrClN5O2/c1-12-17(15-6-5-14(20)11-16(15)21)18-22-13(2)23-19(26(18)24-12)25(7-9-27-3)8-10-28-4/h5-6,11H,7-10H2,1-4H3/i20-4
Standard InChI Key: GQBIMIUJNCVMCR-BMILMZPDSA-N
Associated Targets(Human)
Corticotropin releasing factor receptor 1 2996 Activities
Associated Targets(non-human)
Cortex 245 Activities
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Cerebellum 218 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 468.78 | Molecular Weight (Monoisotopic): 467.0724 | AlogP: 3.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.63 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.51 |
References
| 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] |
| 2. 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] |
| 3. Denhart DJ, Zuev D, Ditta JL, Hartz RA, Ahuja VT, Mattson RJ, Huang H, Mattson GK, Zueva L, Nielsen JM, Kozlowski ES, Lodge NJ, Bronson JJ, Macor JE.. (2013) Potential CRF1R PET imaging agents: 1-fluoroalkylsubstituted 5-halo-3-(arylamino)pyrazin-2(1H)-ones., 23 (7): [PMID:23465610] [10.1016/j.bmcl.2013.02.009] |
Source
Source(1):