ID: ALA1173402

Max Phase: Preclinical

Molecular Formula: C24H19BFNO5S

Molecular Weight: 463.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1S/C(=C\c2ccc(OCc3ccccc3B(O)O)cc2)C(=O)N1Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C24H19BFNO5S/c26-19-9-5-17(6-10-19)14-27-23(28)22(33-24(27)29)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)25(30)31/h1-13,30-31H,14-15H2/b22-13-

Standard InChI Key:  MKANCOKRJPTBKD-XKZIYDEJSA-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: 463.30

Molecular Weight (Monoisotopic): 463.1061

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, van Meeteren LA, Egan DA, van Tilburg EW, Moolenaar WH, Ovaa H..  (2010)  Discovery and optimization of boronic acid based inhibitors of autotaxin.,  53  (13): [PMID:20536182] [10.1021/jm1005012]

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