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

ID: ALA4859015

PubChem CID: 164616978

Max Phase: Preclinical

Molecular Formula: C26H26BN5O3

Molecular Weight: 467.34

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/C26H26BN5O3/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/h3-4,6-8,11-14,34-35H,1,5,9-10,15H2,2H3,(H,29,33)(H,28,30,31)

Standard InChI Key:  WZUWJYUNVYLNRP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.8204   -4.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1089   -2.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5275   -7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6112   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9961   -1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3166   -2.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0347   -3.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 20  1  0
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 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 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  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4859015

   ---

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: 467.34

Molecular Weight (Monoisotopic): 467.2129

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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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