ID: ALA5267660

Max Phase: Preclinical

Molecular Formula: C25H21BFNO6S

Molecular Weight: 493.32

Representations

Canonical SMILES:  COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(B(O)O)cc1

Standard InChI:  InChI=1S/C25H21BFNO6S/c1-33-22-12-18(6-11-21(22)34-15-17-2-7-19(8-3-17)26(31)32)13-23-24(29)28(25(30)35-23)14-16-4-9-20(27)10-5-16/h2-13,31-32H,14-15H2,1H3/b23-13-

Standard InChI Key:  ZRDLANLCYCSUJP-QRVIBDJDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 493.32

Molecular Weight (Monoisotopic): 493.1167

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. Plescia J, Moitessier N..  (2020)  Design and discovery of boronic acid drugs.,  195  [PMID:32302879] [10.1016/j.ejmech.2020.112270]

Source

Source(1):

• Scientific Literature