ID: ALA4862740

Max Phase: Preclinical

Molecular Formula: C25H28BN5O4S

Molecular Weight: 505.41

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H28BN5O4S/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/h5-8,11-14,30,32-33H,3-4,9-10,15H2,1-2H3,(H,27,28,29)

Standard InChI Key:  JCQNATXJTWYQFK-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: 505.41

Molecular Weight (Monoisotopic): 505.1955

AlogP:

#Rotatable Bonds:

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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