(5-(benzo[d]thiazol-2-ylthio)-4,4',5'-trichloro-1'H-[1,3'-bipyrrole]-2,2'-diyl)-bis((2-hydroxy-4-(trifluoromethyl)phenyl)methanone)

ID: ALA5199401

Chembl Id: CHEMBL5199401

PubChem CID: 168291675

Max Phase: Preclinical

Molecular Formula: C31H14Cl3F6N3O4S2

Molecular Weight: 776.95

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)c1Sc1nc2ccccc2s1

Standard InChI:  InChI=1S/C31H14Cl3F6N3O4S2/c32-16-11-18(25(46)14-7-5-12(9-19(14)44)30(35,36)37)43(28(16)49-29-41-17-3-1-2-4-21(17)48-29)24-22(33)27(34)42-23(24)26(47)15-8-6-13(10-20(15)45)31(38,39)40/h1-11,42,44-45H

Standard InChI Key:  BTOJAGLHYUFZIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199401

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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: 776.95

Molecular Weight (Monoisotopic): 774.9396

AlogP: 10.44

#Rotatable Bonds: 7

Polar Surface Area: 108.21

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: 0.70

CX LogP: 11.85

CX LogD: 10.21

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.73

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