8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-(pentan-3-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

ID: ALA484158

Chembl Id: CHEMBL484158

PubChem CID: 42618197

Max Phase: Preclinical

Molecular Formula: C19H23ClFN5O

Molecular Weight: 391.88

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA484158

   Pyrazolo[1,5-a]-1,3,5-triazine, 12-35

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

Calculated Properties

Molecular Weight: 391.88

Molecular Weight (Monoisotopic): 391.1575

AlogP: 4.81

#Rotatable Bonds: 6

Polar Surface Area: 64.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.65

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np 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]

Source

Source(1):

• Scientific Literature