(R)-3-tert-butyl-N-(2-(2-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-5-carboxamide

ID: ALA4877846

PubChem CID: 146437124

Max Phase: Preclinical

Molecular Formula: C32H38N8O2

Molecular Weight: 566.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1

Standard InChI:  InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1

Standard InChI Key:  XHKFYFCKCXKVPO-XMMPIXPASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877846

   ---

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: 566.71

Molecular Weight (Monoisotopic): 566.3118

AlogP: 6.56

#Rotatable Bonds: 5

Polar Surface Area: 127.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.35

CX Basic pKa: 2.90

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.20

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