3-tert-butyl-N-(2-fluoro-4-(2-(1-(2-morpholinoethyl)-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)benzyl)-1,2,4-oxadiazole-5-carboxamide

ID: ALA4878102

PubChem CID: 121250008

Max Phase: Preclinical

Molecular Formula: C29H32FN9O3

Molecular Weight: 573.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4[nH]c(-c5cnn(CCN6CCOCC6)c5)nc34)cc2F)n1

Standard InChI:  InChI=1S/C29H32FN9O3/c1-29(2,3)28-36-27(42-37-28)26(40)32-15-19-5-4-18(14-22(19)30)21-6-7-31-25-23(21)34-24(35-25)20-16-33-39(17-20)9-8-38-10-12-41-13-11-38/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,32,40)(H,31,34,35)

Standard InChI Key:  JAOZSTQBDRTAJA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878102

   ---

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: 573.63

Molecular Weight (Monoisotopic): 573.2612

AlogP: 3.57

#Rotatable Bonds: 8

Polar Surface Area: 139.88

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.35

CX Basic pKa: 6.87

CX LogP: 3.57

CX LogD: 3.41

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -2.00

References

1. Qiu H, Ali Z, Bender A, Caldwell R, Chen YY, Fang Z, Gardberg A, Glaser N, Goettsche A, Goutopoulos A, Grenningloh R, Hanschke B, Head J, Johnson T, Jones C, Jones R, Kulkarni S, Maurer C, Morandi F, Neagu C, Poetzsch S, Potnick J, Schmidt R, Roe K, Viacava Follis A, Wing C, Zhu X, Sherer B..  (2021)  Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.,  40  [PMID:33932711] [10.1016/j.bmc.2021.116163]

Source

Source(1):

• Scientific Literature