ID: ALA4878519

Max Phase: Preclinical

Molecular Formula: C27H28BN5O3

Molecular Weight: 481.37

Molecule Type: Unknown

Representations

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

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

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