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

ID: ALA4859176

PubChem CID: 164615960

Max Phase: Preclinical

Molecular Formula: C29H28BN5O4

Molecular Weight: 521.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCC2

Standard InChI:  InChI=1S/C29H28BN5O4/c1-18-15-22-24(32-28(36)26-13-6-14-39-26)11-5-12-25(22)35(18)29-33-23-10-3-2-9-21(23)27(34-29)31-17-19-7-4-8-20(16-19)30(37)38/h4-8,11-16,37-38H,2-3,9-10,17H2,1H3,(H,32,36)(H,31,33,34)

Standard InChI Key:  RGRLEBDKWGUCPT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4859176

   ---

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: 521.39

Molecular Weight (Monoisotopic): 521.2234

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