ID: ALA5177915

Max Phase: Preclinical

Molecular Formula: C24H22BClN2O5S

Molecular Weight: 496.78

Representations

Canonical SMILES:  Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(B(O)O)c3)[nH]c3ccc(Cl)cc23)c1

Standard InChI:  InChI=1S/C24H22BClN2O5S/c1-14-8-15(2)10-19(9-14)34(32,33)23-20-12-18(26)6-7-21(20)28-22(23)24(29)27-13-16-4-3-5-17(11-16)25(30)31/h3-12,28,30-31H,13H2,1-2H3,(H,27,29)

Standard InChI Key:  MYTFNSVNBUJDBU-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: 496.78

Molecular Weight (Monoisotopic): 496.1031

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. Xu S, Song S, Sun L, Gao P, Gao S, Ma Y, Kang D, Cheng Y, Zhang X, Cherukupalli S, De Clercq E, Pannecouque C, Liu X, Zhan P..  (2022)  Indolylarylsulfones bearing phenylboronic acid and phenylboronate ester functionalities as potent HIV‑1 non-nucleoside reverse transcriptase inhibitors.,  53  [PMID:34890994] [10.1016/j.bmc.2021.116531]

Source

Source(1):

• Scientific Literature