ID: ALA5289407

Max Phase: Preclinical

Molecular Formula: C19H17BF3N3O3S

Molecular Weight: 435.24

Representations

Canonical SMILES:  O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(B2C=CC=CN2)cc1

Standard InChI:  InChI=1S/C19H17BF3N3O3S/c21-19(22,23)15-5-8-17(25-13-15)30(28,29)12-11-24-18(27)14-3-6-16(7-4-14)20-9-1-2-10-26-20/h1-10,13,26H,11-12H2,(H,24,27)

Standard InChI Key:  YPJYNRANTDIQMO-UHFFFAOYSA-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: 435.24

Molecular Weight (Monoisotopic): 435.1036

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. Subbaiah MAM, Meanwell NA..  (2021)  Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design.,  64  (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215]

Source

Source(1):

• Scientific Literature