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

ID: ALA5191957

Chembl Id: CHEMBL5191957

PubChem CID: 168286085

Max Phase: Preclinical

Molecular Formula: C28H13Cl3F6N2O4S2

Molecular Weight: 725.90

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)c1Sc1cccs1

Standard InChI:  InChI=1S/C28H13Cl3F6N2O4S2/c29-15-10-16(23(42)13-5-3-11(8-17(13)40)27(32,33)34)39(26(15)45-19-2-1-7-44-19)22-20(30)25(31)38-21(22)24(43)14-6-4-12(9-18(14)41)28(35,36)37/h1-10,38,40-41H

Standard InChI Key:  YRQBESOYEYRTSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191957

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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: 725.90

Molecular Weight (Monoisotopic): 723.9287

AlogP: 9.89

#Rotatable Bonds: 7

Polar Surface Area: 95.32

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: ┄

CX LogP: 10.97

CX LogD: 9.33

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.52

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