(4-(N-(4-cyclohexylbenzyl)-2-((2,3,4,5,6-pentafluoro-N-methylphenyl)sulfonamido)acetamido)phenyl)boronic acid

ID: ALA5220221

Chembl Id: CHEMBL5220221

PubChem CID: 165413024

Max Phase: Preclinical

Molecular Formula: C28H28BF5N2O5S

Molecular Weight: 610.41

Names and Identifiers

Canonical SMILES:  CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(B(O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F

Standard InChI:  InChI=1S/C28H28BF5N2O5S/c1-35(42(40,41)28-26(33)24(31)23(30)25(32)27(28)34)16-22(37)36(21-13-11-20(12-14-21)29(38)39)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h7-14,18,38-39H,2-6,15-16H2,1H3

Standard InChI Key:  CEZFPVMURCGETD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220221

   ---

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

Calculated Properties

Molecular Weight: 610.41

Molecular Weight (Monoisotopic): 610.1732

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. Deng L, Mo J, Zhang Y, Peng K, Li H, Ouyang S, Feng Z, Fang W, Wei J, Rong D, Zhang X, Wang Y..  (2022)  Boronic Acid: A Novel Pharmacophore Targeting Src Homology 2 (SH2) Domain of STAT3.,  65  (19.0): [PMID:36170649] [10.1021/acs.jmedchem.2c00940]

Source

Source(1):

• Scientific Literature