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

ID: ALA5178265

Chembl Id: CHEMBL5178265

PubChem CID: 168277410

Max Phase: Preclinical

Molecular Formula: C27H15Cl3F6N6O5S

Molecular Weight: 755.87

Associated Items:

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)c1Sc1nnnn1CCO

Standard InChI:  InChI=1S/C27H15Cl3F6N6O5S/c28-14-9-15(21(46)12-3-1-10(7-16(12)44)26(31,32)33)42(24(14)48-25-38-39-40-41(25)5-6-43)20-18(29)23(30)37-19(20)22(47)13-4-2-11(8-17(13)45)27(34,35)36/h1-4,7-9,37,43-45H,5-6H2

Standard InChI Key:  DBSMYQSHIGUORI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5178265

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Associated Targets(Human)

RD (1212 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Dengue virus (413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Zika virus (1028 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Japanese encephalitis virus (187 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Yellow fever virus (1530 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterovirus A71 (1246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Coxsackievirus (559 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Coxsackievirus A16 (112 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 755.87Molecular Weight (Monoisotopic): 753.9794AlogP: 6.81#Rotatable Bonds: 9
Polar Surface Area: 159.15Molecular Species: ACIDHBA: 11HBD: 4
#RO5 Violations: 3HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: 6.33CX Basic pKa: CX LogP: 8.40CX LogD: 6.76
Aromatic Rings: 5Heavy Atoms: 48QED Weighted: 0.09Np Likeness Score: -0.89

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