2-((3,4',5'-trichloro-2',5-bis(2-hydroxy-4-(trifluoromethyl)benzoyl)-1'H-[1,3'-bipyrrol]-2-yl)thio)pyridine 1-oxide

ID: ALA5202001

Chembl Id: CHEMBL5202001

PubChem CID: 168291910

Max Phase: Preclinical

Molecular Formula: C29H14Cl3F6N3O5S

Molecular Weight: 736.86

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)c1Sc1cccc[n+]1[O-]

Standard InChI:  InChI=1S/C29H14Cl3F6N3O5S/c30-16-11-17(24(44)14-6-4-12(9-18(14)42)28(33,34)35)41(27(16)47-20-3-1-2-8-40(20)46)23-21(31)26(32)39-22(23)25(45)15-7-5-13(10-19(15)43)29(36,37)38/h1-11,39,42-43H

Standard InChI Key:  HQBNRDSTXRMDGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202001

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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: 736.86

Molecular Weight (Monoisotopic): 734.9624

AlogP: 8.46

#Rotatable Bonds: 7

Polar Surface Area: 122.26

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: 0.38

CX LogP: 9.16

CX LogD: 7.51

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -0.37

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