ID: ALA4864700

Max Phase: Preclinical

Molecular Formula: C28H24BN5O3

Molecular Weight: 489.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc(NCc2cccc(B(O)O)c2)c2ccccc2n1

Standard InChI:  InChI=1S/C28H24BN5O3/c1-3-8-26(35)31-24-13-7-14-25-22(24)15-18(2)34(25)28-32-23-12-5-4-11-21(23)27(33-28)30-17-19-9-6-10-20(16-19)29(36)37/h4-7,9-16,36-37H,17H2,1-2H3,(H,31,35)(H,30,32,33)

Standard InChI Key:  YDZSZHZXSZVVFH-UHFFFAOYSA-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: 489.34

Molecular Weight (Monoisotopic): 489.1972

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