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

ID: ALA5201294

Chembl Id: CHEMBL5201294

PubChem CID: 168290431

Max Phase: Preclinical

Molecular Formula: C27H13Cl3F6N4O4S

Molecular Weight: 709.84

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)c1Sc1ncc[nH]1

Standard InChI:  InChI=1S/C27H13Cl3F6N4O4S/c28-14-9-15(21(43)12-3-1-10(7-16(12)41)26(31,32)33)40(24(14)45-25-37-5-6-38-25)20-18(29)23(30)39-19(20)22(44)13-4-2-11(8-17(13)42)27(34,35)36/h1-9,39,41-42H,(H,37,38)

Standard InChI Key:  KSHPOFCXHGMTKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201294

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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: 709.84

Molecular Weight (Monoisotopic): 707.9627

AlogP: 8.55

#Rotatable Bonds: 7

Polar Surface Area: 124.00

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.34

CX Basic pKa: 4.93

CX LogP: 9.38

CX LogD: 7.95

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.52

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