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

ID: ALA5197837

Chembl Id: CHEMBL5197837

PubChem CID: 168288226

Max Phase: Preclinical

Molecular Formula: C26H13Cl3F6N6O4S

Molecular Weight: 725.84

Names and Identifiers

Canonical SMILES:  Cn1nnnc1Sc1c(Cl)cc(C(=O)c2ccc(C(F)(F)F)cc2O)n1-c1c(C(=O)c2ccc(C(F)(F)F)cc2O)[nH]c(Cl)c1Cl

Standard InChI:  InChI=1S/C26H13Cl3F6N6O4S/c1-40-24(37-38-39-40)46-23-13(27)8-14(20(44)11-4-2-9(6-15(11)42)25(30,31)32)41(23)19-17(28)22(29)36-18(19)21(45)12-5-3-10(7-16(12)43)26(33,34)35/h2-8,36,42-43H,1H3

Standard InChI Key:  AWPBGAXRCOVSSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197837

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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: 725.84

Molecular Weight (Monoisotopic): 723.9689

AlogP: 7.35

#Rotatable Bonds: 7

Polar Surface Area: 138.92

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: ┄

CX LogP: 9.09

CX LogD: 7.45

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -0.89

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