3-((2-(2-methyl-4-(methylsulfonamido)-1H-indol-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-ylamino)methyl)phenylboronic acid

ID: ALA4858094

PubChem CID: 164611946

Max Phase: Preclinical

Molecular Formula: C24H26BN5O5S

Molecular Weight: 507.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2

Standard InChI:  InChI=1S/C24H26BN5O5S/c1-15-11-18-21(29-36(2,33)34)7-4-8-22(18)30(15)24-27-20-9-10-35-14-19(20)23(28-24)26-13-16-5-3-6-17(12-16)25(31)32/h3-8,11-12,29,31-32H,9-10,13-14H2,1-2H3,(H,26,27,28)

Standard InChI Key:  GWJSMHIRACYGDQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4858094

   ---

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: 507.38

Molecular Weight (Monoisotopic): 507.1748

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#RO5 Violations (Lipinski): ┄

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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