(R)-3-tert-butyl-N-(6-(2-(5-methyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole-5-carboxamide

ID: ALA4876326

PubChem CID: 146437414

Max Phase: Preclinical

Molecular Formula: C32H36N8O3

Molecular Weight: 580.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2nc3c(-c4ccc5c(c4)CCC[C@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cnn1C1CCOCC1

Standard InChI:  InChI=1S/C32H36N8O3/c1-18-24(17-34-40(18)21-11-14-42-15-12-21)27-36-26-23(10-13-33-28(26)37-27)20-8-9-22-19(16-20)6-5-7-25(22)35-29(41)30-38-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,35,41)(H,33,36,37)/t25-/m1/s1

Standard InChI Key:  IWJJKWNPIYKQNB-RUZDIDTESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876326

   ---

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: 580.69

Molecular Weight (Monoisotopic): 580.2910

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 136.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.39

CX Basic pKa: 2.16

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.23

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