3-((2-(2-methyl-4-(methylsulfonamido)-1H-indol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl)phenylboronic acid

ID: ALA4862740

PubChem CID: 164618721

Max Phase: Preclinical

Molecular Formula: C25H28BN5O4S

Molecular Weight: 505.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2

Standard InChI:  InChI=1S/C25H28BN5O4S/c1-16-13-20-22(30-36(2,34)35)11-6-12-23(20)31(16)25-28-21-10-4-3-9-19(21)24(29-25)27-15-17-7-5-8-18(14-17)26(32)33/h5-8,11-14,30,32-33H,3-4,9-10,15H2,1-2H3,(H,27,28,29)

Standard InChI Key:  JCQNATXJTWYQFK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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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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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4862740

   ---

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: 505.41

Molecular Weight (Monoisotopic): 505.1955

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