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

ID: ALA4878519

PubChem CID: 164629205

Max Phase: Preclinical

Molecular Formula: C27H28BN5O3

Molecular Weight: 481.37

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H28BN5O3/c1-3-7-25(34)30-23-12-6-13-24-21(23)14-17(2)33(24)27-31-22-11-5-10-20(22)26(32-27)29-16-18-8-4-9-19(15-18)28(35)36/h3-4,6-9,12-15,35-36H,5,10-11,16H2,1-2H3,(H,30,34)(H,29,31,32)/b7-3+

Standard InChI Key:  GEWFEAJHECLLKW-XVNBXDOJSA-N

Molfile:  

 
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878519

   ---

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: 481.37

Molecular Weight (Monoisotopic): 481.2285

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

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