(4,4',5'-trichloro-5-(pyrazin-2-ylthio)-1'H-[1,3'-bipyrrole]-2,2'-diyl)bis((2-hydroxy-4-(trifluoromethyl)phenyl)methanone)

ID: ALA5190131

Chembl Id: CHEMBL5190131

PubChem CID: 168283965

Max Phase: Preclinical

Molecular Formula: C28H13Cl3F6N4O4S

Molecular Weight: 721.85

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(C(F)(F)F)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(C(F)(F)F)cc2O)cc(Cl)c1Sc1cnccn1

Standard InChI:  InChI=1S/C28H13Cl3F6N4O4S/c29-15-9-16(23(44)13-3-1-11(7-17(13)42)27(32,33)34)41(26(15)46-19-10-38-5-6-39-19)22-20(30)25(31)40-21(22)24(45)14-4-2-12(8-18(14)43)28(35,36)37/h1-10,40,42-43H

Standard InChI Key:  NUXUCKKWIZPHRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190131

   ---

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: 721.85

Molecular Weight (Monoisotopic): 719.9627

AlogP: 8.62

#Rotatable Bonds: 7

Polar Surface Area: 121.10

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: ┄

CX LogP: 9.19

CX LogD: 7.54

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -0.50

References

1. Xiao Y, Yang J, Zou L, Wu P, Li W, Yan Y, Li Y, Li S, Song H, Zhong W, Qin Y..  (2022)  Synthesis of 10,10'-bis(trifluoromethyl) marinopyrrole A derivatives and evaluation of their antiviral activities in vitro.,  238  [PMID:35598412] [10.1016/j.ejmech.2022.114436]

Source

Source(1):

• Scientific Literature