ID: ALA3426947

Max Phase: Preclinical

Molecular Formula: C16H18BFN2O3S

Molecular Weight: 348.21

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H18BFN2O3S/c18-13-4-6-14(7-5-13)20-16(21)12-3-8-15(19-11-12)24-10-2-1-9-17(22)23/h3-8,11,22-23H,1-2,9-10H2,(H,20,21)

Standard InChI Key:  QMQGUUOGRMUXFL-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: 348.21

Molecular Weight (Monoisotopic): 348.1115

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