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

ID: ALA5182449

Chembl Id: CHEMBL5182449

PubChem CID: 168278772

Max Phase: Preclinical

Molecular Formula: C31H18Cl3F6N3O4S

Molecular Weight: 748.92

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)c1SCCc1ccccn1

Standard InChI:  InChI=1S/C31H18Cl3F6N3O4S/c32-19-13-20(26(46)17-6-4-14(11-21(17)44)30(35,36)37)43(29(19)48-10-8-16-3-1-2-9-41-16)25-23(33)28(34)42-24(25)27(47)18-7-5-15(12-22(18)45)31(38,39)40/h1-7,9,11-13,42,44-45H,8,10H2

Standard InChI Key:  GNIFOACKEWVQBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182449

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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: 748.92

Molecular Weight (Monoisotopic): 746.9988

AlogP: 9.41

#Rotatable Bonds: 9

Polar Surface Area: 108.21

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.37

CX Basic pKa: 5.41

CX LogP: 9.90

CX LogD: 8.54

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: -0.66

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