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

ID: ALA4877447

PubChem CID: 164627493

Max Phase: Preclinical

Molecular Formula: C27H26BN5O4

Molecular Weight: 495.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2

Standard InChI:  InChI=1S/C27H26BN5O4/c1-3-6-25(34)30-22-9-5-10-24-20(22)13-17(2)33(24)27-31-23-11-12-37-16-21(23)26(32-27)29-15-18-7-4-8-19(14-18)28(35)36/h4-5,7-10,13-14,35-36H,11-12,15-16H2,1-2H3,(H,30,34)(H,29,31,32)

Standard InChI Key:  OJGYLJZZLVLATJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877447

   ---

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: 495.35

Molecular Weight (Monoisotopic): 495.2078

AlogP: ┄

#Rotatable Bonds: ┄

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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: ┄

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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