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ID: ALA484158
Max Phase: Preclinical
Molecular Formula: C19H23ClFN5O
Molecular Weight: 391.88
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
Standard InChI: InChI=1S/C19H23ClFN5O/c1-6-12(7-2)24-19-23-11(4)22-18-17(10(3)25-26(18)19)13-8-15(21)16(27-5)9-14(13)20/h8-9,12H,6-7H2,1-5H3,(H,22,23,24)
Standard InChI Key: MHRACNFYWWSGFM-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Properties Molecular Weight: 391.88Molecular Weight (Monoisotopic): 391.1575AlogP: 4.81#Rotatable Bonds: 6Polar Surface Area: 64.34Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.65CX LogP: 4.98CX LogD: 4.98Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.65Np Likeness Score: -1.58
References 1. Gilligan PJ, He L, Clarke T, Tivitmahaisoon P, Lelas S, Li YW, Heman K, Fitzgerald L, Miller K, Zhang G, Marshall A, Krause C, McElroy J, Ward K, Shen H, Wong H, Grossman S, Nemeth G, Zaczek R, Arneric SP, Hartig P, Robertson DW, Trainor G.. (2009) 8-(4-Methoxyphenyl)pyrazolo[1,5-a]-1,3,5-triazines: selective and centrally active corticotropin-releasing factor receptor-1 (CRF1) antagonists., 52 (9): [PMID:19361210 ] [10.1021/jm9000242 ]
