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

ID: ALA5177070

Chembl Id: CHEMBL5177070

PubChem CID: 168272583

Max Phase: Preclinical

Molecular Formula: C29H20Cl3F6N7O4S

Molecular Weight: 782.94

Names and Identifiers

Canonical SMILES:  CN(C)CCn1nnnc1Sc1c(Cl)cc(C(=O)c2ccc(C(F)(F)F)cc2O)n1-c1c(C(=O)c2ccc(C(F)(F)F)cc2O)[nH]c(Cl)c1Cl

Standard InChI:  InChI=1S/C29H20Cl3F6N7O4S/c1-43(2)7-8-44-27(40-41-42-44)50-26-16(30)11-17(23(48)14-5-3-12(9-18(14)46)28(33,34)35)45(26)22-20(31)25(32)39-21(22)24(49)15-6-4-13(10-19(15)47)29(36,37)38/h3-6,9-11,39,46-47H,7-8H2,1-2H3

Standard InChI Key:  BHVSJFAIEZWSIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177070

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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: 782.94

Molecular Weight (Monoisotopic): 781.0267

AlogP: 7.38

#Rotatable Bonds: 10

Polar Surface Area: 142.16

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.31

CX Basic pKa: 7.71

CX LogP: 7.64

CX LogD: 7.32

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.99

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