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

ID: ALA5183919

Chembl Id: CHEMBL5183919

PubChem CID: 168280177

Max Phase: Preclinical

Molecular Formula: C30H14Cl3F6N5O4S

Molecular Weight: 760.89

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)c1Sc1nc2cccnc2[nH]1

Standard InChI:  InChI=1S/C30H14Cl3F6N5O4S/c31-15-10-17(23(47)13-5-3-11(8-18(13)45)29(34,35)36)44(27(15)49-28-41-16-2-1-7-40-26(16)43-28)22-20(32)25(33)42-21(22)24(48)14-6-4-12(9-19(14)46)30(37,38)39/h1-10,42,45-46H,(H,40,41,43)

Standard InChI Key:  PPULEUVWQUWPIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183919

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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: 760.89

Molecular Weight (Monoisotopic): 758.9736

AlogP: 9.10

#Rotatable Bonds: 7

Polar Surface Area: 136.89

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: 1.05

CX LogP: 10.15

CX LogD: 8.50

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: -0.64

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