ID: ALA1802517

Max Phase: Preclinical

Molecular Formula: C25H22BFN2O5

Molecular Weight: 460.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc(OCc2ccc(B(O)O)cc2)cc1

Standard InChI:  InChI=1S/C25H22BFN2O5/c1-28-23(24(30)29(25(28)31)15-18-4-10-21(27)11-5-18)14-17-6-12-22(13-7-17)34-16-19-2-8-20(9-3-19)26(32)33/h2-14,32-33H,15-16H2,1H3/b23-14+

Standard InChI Key:  HKSLBTZOOODZEW-OEAKJJBVSA-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: 460.27

Molecular Weight (Monoisotopic): 460.1606

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. Albers HM, Hendrickx LJ, van Tol RJ, Hausmann J, Perrakis A, Ovaa H..  (2011)  Structure-based design of novel boronic acid-based inhibitors of autotaxin.,  54  (13): [PMID:21615078] [10.1021/jm200310q]

2. Xiao YC, Yu JL, Dai QQ, Li G, Li GB..  (2021)  Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores.,  64  (24.0): [PMID:34875836] [10.1021/acs.jmedchem.1c01691]

Source

Source(1):

• Scientific Literature