ID: ALA5192362

Max Phase: Preclinical

Molecular Formula: C26H12Cl3F6N5O4S

Molecular Weight: 710.83

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)c1Sc1nc[nH]n1

Standard InChI:  InChI=1S/C26H12Cl3F6N5O4S/c27-13-7-14(20(43)11-3-1-9(5-15(11)41)25(30,31)32)40(23(13)45-24-36-8-37-39-24)19-17(28)22(29)38-18(19)21(44)12-4-2-10(6-16(12)42)26(33,34)35/h1-8,38,41-42H,(H,36,37,39)

Standard InChI Key:  POHRWFRYABDQTI-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: 710.83

Molecular Weight (Monoisotopic): 708.9580

AlogP: 7.95

#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: 0.56

CX LogP: 9.32

CX LogD: 7.68

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.55

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