(R)-N-(2-(5-fluoropyridin-3-yl)-8-isopropylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-amine Hydrochloride

ID: ALA5280174

Chembl Id: CHEMBL5280174

Max Phase: Preclinical

Molecular Formula: C25H27Cl3FN7

Molecular Weight: 441.51

Names and Identifiers

Canonical SMILES:  CC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.Cl.Cl.Cl

Standard InChI:  InChI=1S/C25H24FN7.3ClH/c1-14(2)20-13-28-33-24(20)31-23(15-9-16(26)12-27-11-15)32-25(33)29-17-7-8-22-19(10-17)18-5-3-4-6-21(18)30-22;;;/h3-6,9,11-14,17,30H,7-8,10H2,1-2H3,(H,29,31,32);3*1H/t17-;;;/m1.../s1

Standard InChI Key:  SRGGKFXUJGRKIJ-NMRXSTGRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.51

Molecular Weight (Monoisotopic): 441.2077

AlogP: 4.90

#Rotatable Bonds: 4

Polar Surface Area: 83.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.71

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.28

References

1. Lin L, Dai Y, Xia Y..  (2022)  An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective.,  244  [PMID:36274276] [10.1016/j.ejmech.2022.114845]

Source

Source(1):

• Scientific Literature