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N-ethyl-N-(3-fluoropropyl)-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
ID: ALA1762820
Chembl Id: CHEMBL1762820
PubChem CID: 54582097
Max Phase: Preclinical
Molecular Formula: C19H25FN6O
Molecular Weight: 372.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCN(CCCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
Standard InChI: InChI=1S/C19H25FN6O/c1-6-25(11-7-10-20)19-23-14(4)22-18-17(13(3)24-26(18)19)15-8-9-16(27-5)21-12(15)2/h8-9H,6-7,10-11H2,1-5H3
Standard InChI Key: IGSBLGMDGZRMAE-UHFFFAOYSA-N
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 372.45 | Molecular Weight (Monoisotopic): 372.2074 | AlogP: 3.31 | #Rotatable Bonds: 7 |
Polar Surface Area: 68.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 3.06 | CX LogP: 3.37 | CX LogD: 3.37 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | 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] |