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

ID: ALA4871978

PubChem CID: 163321088

Max Phase: Preclinical

Molecular Formula: C24H26BN5O4S

Molecular Weight: 491.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2

Standard InChI:  InChI=1S/C24H26BN5O4S/c1-15-12-19-21(29-35(2,33)34)10-5-11-22(19)30(15)24-27-20-9-4-8-18(20)23(28-24)26-14-16-6-3-7-17(13-16)25(31)32/h3,5-7,10-13,29,31-32H,4,8-9,14H2,1-2H3,(H,26,27,28)

Standard InChI Key:  FOBHQTSQEGGBNP-UHFFFAOYSA-N

Molfile:  

 
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    8.4443   -2.6992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -3.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285   -4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871978

   ---

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: 491.38

Molecular Weight (Monoisotopic): 491.1799

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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