3-((2-(2-methyl-4-propiolamido-1H-indol-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl)phenylboronic acid

ID: ALA4848009

PubChem CID: 164618273

Max Phase: Preclinical

Molecular Formula: C26H24BN5O3

Molecular Weight: 465.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2

Standard InChI:  InChI=1S/C26H24BN5O3/c1-3-24(33)29-22-11-6-12-23-20(22)13-16(2)32(23)26-30-21-10-5-9-19(21)25(31-26)28-15-17-7-4-8-18(14-17)27(34)35/h1,4,6-8,11-14,34-35H,5,9-10,15H2,2H3,(H,29,33)(H,28,30,31)

Standard InChI Key:  HJPIKDZIPXYQFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.5601  -13.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573  -12.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486  -12.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2672  -17.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642  -16.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440  -11.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3509  -12.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358  -11.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7744  -13.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3  4  2  0
  4 29  1  0
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  6  7  1  0
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  8  9  2  0
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  5 20  1  0
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 12 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 24 26  1  0
 26 27  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 27 33  2  0
 27 34  1  0
 34 35  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4848009

   ---

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: 465.32

Molecular Weight (Monoisotopic): 465.1972

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Zhang Y, Xie X, Wang X, Wen T, Zhao C, Liu H, Zhao B, Zhu Y..  (2021)  Discovery of novel pyrimidine molecules containing boronic acid as VCP/p97 Inhibitors.,  38  [PMID:33831696] [10.1016/j.bmc.2021.116114]

Source

Source(1):

• Scientific Literature