ID: ALA5188302

Max Phase: Preclinical

Molecular Formula: C27H13Cl3F6N4O4S2

Molecular Weight: 741.91

Representations

Canonical SMILES:  Cc1nnc(Sc2c(Cl)cc(C(=O)c3ccc(C(F)(F)F)cc3O)n2-c2c(C(=O)c3ccc(C(F)(F)F)cc3O)[nH]c(Cl)c2Cl)s1

Standard InChI:  InChI=1S/C27H13Cl3F6N4O4S2/c1-9-38-39-25(45-9)46-24-14(28)8-15(21(43)12-4-2-10(6-16(12)41)26(31,32)33)40(24)20-18(29)23(30)37-19(20)22(44)13-5-3-11(7-17(13)42)27(34,35)36/h2-8,37,41-42H,1H3

Standard InChI Key:  ZXOVWMGZWBMVGV-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: 741.91

Molecular Weight (Monoisotopic): 739.9348

AlogP: 8.99

#Rotatable Bonds: 7

Polar Surface Area: 121.10

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa: 0.05

CX LogP: 9.61

CX LogD: 7.97

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -0.72

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