(E)-8-(4-(dimethylamino)but-2-enoyl)-2-(4-phenoxyphenyl)-6,7,8,9-tetrahydro-1H-imidazo[1',2':1,5]pyrazolo[4,3-c]pyridine-3-carboxamide

ID: ALA4876114

PubChem CID: 163473377

Max Phase: Preclinical

Molecular Formula: C27H28N6O3

Molecular Weight: 484.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)N1CCc2nn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c3c2C1

Standard InChI:  InChI=1S/C27H28N6O3/c1-31(2)15-6-9-23(34)32-16-14-22-21(17-32)27-29-24(25(26(28)35)33(27)30-22)18-10-12-20(13-11-18)36-19-7-4-3-5-8-19/h3-13,29H,14-17H2,1-2H3,(H2,28,35)/b9-6+

Standard InChI Key:  BYKVXOMUFGIIKS-RMKNXTFCSA-N

Molfile:  

 
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 34 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876114

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.56

Molecular Weight (Monoisotopic): 484.2223

AlogP: 3.22

#Rotatable Bonds: 7

Polar Surface Area: 108.96

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.49

CX Basic pKa: 8.81

CX LogP: 2.51

CX LogD: 1.09

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.81

References

1. Zhang D, Xu G, Zhao J, Wang Y, Wu X, He X, Li W, Zhang S, Yang S, Ma C, Jiang Y, Ding Q..  (2021)  Structure-activity relationship investigation for imidazopyrazole-3-carboxamide derivatives as novel selective inhibitors of Bruton's tyrosine kinase.,  225  [PMID:34391034] [10.1016/j.ejmech.2021.113724]

Source

Source(1):

• Scientific Literature