ID: ALA5197526

Max Phase: Preclinical

Molecular Formula: C17H17BClN5O4

Molecular Weight: 401.62

Representations

Canonical SMILES:  N#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc(Cl)c3c(c2)COB3O)n1

Standard InChI:  InChI=1S/C17H17BClN5O4/c19-13-4-11(3-10-7-28-18(26)15(10)13)22-17-12(16(21)25)6-24(23-17)14-8-27-2-1-9(14)5-20/h3-4,6,9,14,26H,1-2,7-8H2,(H2,21,25)(H,22,23)

Standard InChI Key:  VRDWLDXWPGUQLN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 401.62

Molecular Weight (Monoisotopic): 401.1062

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. Sabnis RW..  (2022)  Boron-Containing Pyrazole Compounds as JAK Inhibitors for Treating Inflammation, Autoimmune Diseases, and Cancer.,  13  (10.0): [PMID:36267133] [10.1021/acsmedchemlett.2c00407]

Source

Source(1):

• Scientific Literature