ID: ALA3426951

Max Phase: Preclinical

Molecular Formula: C20H18BFN2O3S

Molecular Weight: 396.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(F)cc1)c1ccc(SCCc2ccccc2B(O)O)nc1

Standard InChI:  InChI=1S/C20H18BFN2O3S/c22-16-6-8-17(9-7-16)24-20(25)15-5-10-19(23-13-15)28-12-11-14-3-1-2-4-18(14)21(26)27/h1-10,13,26-27H,11-12H2,(H,24,25)

Standard InChI Key:  TVANIYMHXPLFFL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 396.25

Molecular Weight (Monoisotopic): 396.1115

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. Maeda DY, Peck AM, Schuler AD, Quinn MT, Kirpotina LN, Wicomb WN, Auten RL, Gundla R, Zebala JA..  (2015)  Boronic acid-containing CXCR1/2 antagonists: Optimization of metabolic stability, in vivo evaluation, and a proposed receptor binding model.,  25  (11): [PMID:25933594] [10.1016/j.bmcl.2015.04.041]

2.  (2015)  Pyrimidinecarboxamides as CXCR2 modulators, 

Source

Source(2):

• Scientific Literature
• BindingDB Database