ID: ALA4876550

Max Phase: Preclinical

Molecular Formula: C25H24BN5O4S

Molecular Weight: 501.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc(NCc2cccc(B(O)O)c2)c2ccccc2n1

Standard InChI:  InChI=1S/C25H24BN5O4S/c1-16-13-20-22(30-36(2,34)35)11-6-12-23(20)31(16)25-28-21-10-4-3-9-19(21)24(29-25)27-15-17-7-5-8-18(14-17)26(32)33/h3-14,30,32-33H,15H2,1-2H3,(H,27,28,29)

Standard InChI Key:  RPXNFAPAPOAHQD-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: 501.38

Molecular Weight (Monoisotopic): 501.1642

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