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

ID: ALA5201783

Chembl Id: CHEMBL5201783

PubChem CID: 168292393

Max Phase: Preclinical

Molecular Formula: C26H15Cl3F6N2O5S

Molecular Weight: 687.83

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)c1SCCO

Standard InChI:  InChI=1S/C26H15Cl3F6N2O5S/c27-14-9-15(21(41)12-3-1-10(7-16(12)39)25(30,31)32)37(24(14)43-6-5-38)20-18(28)23(29)36-19(20)22(42)13-4-2-11(8-17(13)40)26(33,34)35/h1-4,7-9,36,38-40H,5-6H2

Standard InChI Key:  ZKGGUGNDVVPNFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201783

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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: 687.83

Molecular Weight (Monoisotopic): 685.9671

AlogP: 7.76

#Rotatable Bonds: 8

Polar Surface Area: 115.55

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: ┄

CX LogP: 8.52

CX LogD: 6.88

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.09

Np Likeness Score: -0.32

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