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

ID: ALA5170602

Chembl Id: CHEMBL5170602

PubChem CID: 168270739

Max Phase: Preclinical

Molecular Formula: C30H16Cl3F6N3O4S

Molecular Weight: 734.89

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)c1SCc1cccnc1

Standard InChI:  InChI=1S/C30H16Cl3F6N3O4S/c31-18-10-19(25(45)16-5-3-14(8-20(16)43)29(34,35)36)42(28(18)47-12-13-2-1-7-40-11-13)24-22(32)27(33)41-23(24)26(46)17-6-4-15(9-21(17)44)30(37,38)39/h1-11,41,43-44H,12H2

Standard InChI Key:  ZMTLDGNNBHBDMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170602

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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: 734.89

Molecular Weight (Monoisotopic): 732.9831

AlogP: 9.36

#Rotatable Bonds: 8

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: 6.34

CX Basic pKa: 4.84

CX LogP: 9.66

CX LogD: 8.23

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.62

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