N-(3-([1,1'-biphenyl]-4-yl)-1-(tert-butyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)acrylamide

ID: ALA4790925

PubChem CID: 162670377

Max Phase: Preclinical

Molecular Formula: C24H23N5O

Molecular Weight: 397.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)nn2C(C)(C)C

Standard InChI:  InChI=1S/C24H23N5O/c1-5-19(30)27-22-20-21(28-29(24(2,3)4)23(20)26-15-25-22)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h5-15H,1H2,2-4H3,(H,25,26,27,30)

Standard InChI Key:  ZXVVUQPZDXGGJY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.3987  -15.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976  -16.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1496  -14.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8666  -14.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638  -13.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1478  -13.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4343  -14.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4310  -13.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454  -13.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1632  -13.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508  -14.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920  -15.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3882  -12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9399  -11.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821  -11.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732  -10.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223  -11.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452  -12.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8588  -11.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8562  -11.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752  -12.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5779  -13.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6120  -10.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1630   -9.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042   -8.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -8.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -9.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -9.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0
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 10 14  1  0
  7 20  1  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 17 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790925

   ---

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: 397.48

Molecular Weight (Monoisotopic): 397.1903

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.69

CX Basic pKa: 1.27

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.79

References

1. Zhang G,Li S,Wang F,Jones AC,Goldberg AFG,Lin B,Virgil S,Stoltz BM,Deshaies RJ,Chou TF.  (2021)  A covalent p97/VCP ATPase inhibitor can overcome resistance to CB-5083 and NMS-873 in colorectal cancer cells.,  213  [PMID:33476933] [10.1016/j.ejmech.2020.113148]

Source

Source(1):

• Scientific Literature