ID: ALA4870059

Max Phase: Preclinical

Molecular Formula: C27H25BN6O3S

Molecular Weight: 524.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(NC(=O)c3cscn3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2

Standard InChI:  InChI=1S/C27H25BN6O3S/c1-16-11-20-22(31-26(35)23-14-38-15-30-23)9-4-10-24(20)34(16)27-32-21-8-3-7-19(21)25(33-27)29-13-17-5-2-6-18(12-17)28(36)37/h2,4-6,9-12,14-15,36-37H,3,7-8,13H2,1H3,(H,31,35)(H,29,32,33)

Standard InChI Key:  TWQJJLPCHVLEMR-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: 524.42

Molecular Weight (Monoisotopic): 524.1802

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