ID: ALA5188966

Max Phase: Preclinical

Molecular Formula: C31H15Cl3F6N4O4S

Molecular Weight: 759.90

Representations

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)c1Sc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C31H15Cl3F6N4O4S/c32-16-11-19(25(47)14-7-5-12(9-20(14)45)30(35,36)37)44(28(16)49-29-41-17-3-1-2-4-18(17)42-29)24-22(33)27(34)43-23(24)26(48)15-8-6-13(10-21(15)46)31(38,39)40/h1-11,43,45-46H,(H,41,42)

Standard InChI Key:  VWRZUBFEODWRRE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 759.90

Molecular Weight (Monoisotopic): 757.9784

AlogP: 9.70

#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: 6.33

CX Basic pKa: 3.80

CX LogP: 11.00

CX LogD: 9.35

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: -0.61

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