ID: ALA5205622

Max Phase: Preclinical

Molecular Formula: C27H16Cl3F6N5O4S

Molecular Weight: 726.87

Representations

Canonical SMILES:  [N-]=[N+]=NCCCSc1c(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/C27H16Cl3F6N5O4S/c28-15-10-16(22(44)13-4-2-11(8-17(13)42)26(31,32)33)41(25(15)46-7-1-6-38-40-37)21-19(29)24(30)39-20(21)23(45)14-5-3-12(9-18(14)43)27(34,35)36/h2-5,8-10,39,42-43H,1,6-7H2

Standard InChI Key:  JBTLNAYTDGFOCK-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: 726.87

Molecular Weight (Monoisotopic): 724.9893

AlogP: 9.47

#Rotatable Bonds: 10

Polar Surface Area: 144.08

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.33

CX Basic pKa:

CX LogP: 9.55

CX LogD: 7.80

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.03

Np Likeness Score: -0.27

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