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

ID: ALA5203225

Chembl Id: CHEMBL5203225

PubChem CID: 168292853

Max Phase: Preclinical

Molecular Formula: C29H15Cl3F6N4O4S

Molecular Weight: 735.88

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)c1SCc1ncccn1

Standard InChI:  InChI=1S/C29H15Cl3F6N4O4S/c30-16-10-17(24(45)14-4-2-12(8-18(14)43)28(33,34)35)42(27(16)47-11-20-39-6-1-7-40-20)23-21(31)26(32)41-22(23)25(46)15-5-3-13(9-19(15)44)29(36,37)38/h1-10,41,43-44H,11H2

Standard InChI Key:  OSMBMMNICWGNKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203225

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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: 735.88

Molecular Weight (Monoisotopic): 733.9784

AlogP: 8.76

#Rotatable Bonds: 8

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: 0.74

CX LogP: 8.68

CX LogD: 7.02

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.59

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