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

ID: ALA5185409

Chembl Id: CHEMBL5185409

PubChem CID: 168281392

Max Phase: Preclinical

Molecular Formula: C27H17Cl3F6N2O5S

Molecular Weight: 701.86

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)c1SCCCO

Standard InChI:  InChI=1S/C27H17Cl3F6N2O5S/c28-15-10-16(22(42)13-4-2-11(8-17(13)40)26(31,32)33)38(25(15)44-7-1-6-39)21-19(29)24(30)37-20(21)23(43)14-5-3-12(9-18(14)41)27(34,35)36/h2-5,8-10,37,39-41H,1,6-7H2

Standard InChI Key:  FGCVRNPMEDRYOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185409

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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: 701.86

Molecular Weight (Monoisotopic): 699.9828

AlogP: 8.15

#Rotatable Bonds: 9

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: 8.73

CX LogD: 7.09

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.06

Np Likeness Score: -0.33

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