ID: ALA3426946

Max Phase: Preclinical

Molecular Formula: C21H20BFN2O5S

Molecular Weight: 442.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O)O)cc1OC

Standard InChI:  InChI=1S/C21H20BFN2O5S/c1-29-18-9-14(17(22(27)28)10-19(18)30-2)12-31-20-8-3-13(11-24-20)21(26)25-16-6-4-15(23)5-7-16/h3-11,27-28H,12H2,1-2H3,(H,25,26)

Standard InChI Key:  QDXNPCHFTVMHFO-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: 442.28

Molecular Weight (Monoisotopic): 442.1170

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