ID: ALA3426950

Max Phase: Preclinical

Molecular Formula: C20H16BFN2O5S

Molecular Weight: 426.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1

Standard InChI:  InChI=1S/C20H16BFN2O5S/c22-14-2-4-15(5-3-14)24-20(25)12-1-6-19(23-9-12)30-10-13-7-17-18(29-11-28-17)8-16(13)21(26)27/h1-9,26-27H,10-11H2,(H,24,25)

Standard InChI Key:  AJEKQDSOIAHGRB-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: 426.23

Molecular Weight (Monoisotopic): 426.0857

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