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

ID: ALA5177334

Chembl Id: CHEMBL5177334

PubChem CID: 168273158

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)c1Sc1ncccn1

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

Standard InChI Key:  XGEFCFAJVMWJRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177334

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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: 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: 1.85

CX LogP: 9.78

CX LogD: 8.14

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -0.53

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