ID: ALA3426945

Max Phase: Preclinical

Molecular Formula: C20H18BFN2O4S

Molecular Weight: 412.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(B(O)O)c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1

Standard InChI:  InChI=1S/C20H18BFN2O4S/c1-28-17-7-8-18(21(26)27)14(10-17)12-29-19-9-2-13(11-23-19)20(25)24-16-5-3-15(22)4-6-16/h2-11,26-27H,12H2,1H3,(H,24,25)

Standard InChI Key:  GMNNTQPTKYJUKQ-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: 412.25

Molecular Weight (Monoisotopic): 412.1064

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