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ID: ALA506214
Max Phase: Preclinical
Molecular Formula: C20H27N5O2
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
Standard InChI: InChI=1S/C20H27N5O2/c1-8-12(3)21-20-23-14(5)22-19-18(13(4)24-25(19)20)17-11(2)9-15(26-6)10-16(17)27-7/h9-10,12H,8H2,1-7H3,(H,21,22,23)/t12-/m1/s1
Standard InChI Key: OGTPHDYRZSEDNM-GFCCVEGCSA-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: 369.47Molecular Weight (Monoisotopic): 369.2165AlogP: 3.94#Rotatable Bonds: 6Polar Surface Area: 73.57Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.66CX LogP: 4.08CX LogD: 4.08Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.71Np Likeness Score: -1.03
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 ]
