ID: ALA5273323

Max Phase: Preclinical

Molecular Formula: C20H16Cl2F4N2S

Molecular Weight: 463.33

Representations

Canonical SMILES:  NC1CCCc2ccc(C3=NSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21

Standard InChI:  InChI=1S/C20H16Cl2F4N2S/c21-14-7-12(8-15(22)18(14)23)19(20(24,25)26)9-17(28-29-19)11-5-4-10-2-1-3-16(27)13(10)6-11/h4-8,16H,1-3,9,27H2

Standard InChI Key:  WIIPEMZZUSUXPS-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: 463.33

Molecular Weight (Monoisotopic): 462.0347

AlogP: 6.77

#Rotatable Bonds: 2

Polar Surface Area: 38.38

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.44

CX LogP: 6.43

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: -0.38

References

1. Winter C, Siepe I, Wise A, Dorali A, Barrett AGM, Witschel M..  (2023)  Agrochemical Lessons for Infectious Disease Research: New Resistance Breaking Antifungal Hits against Candida auris.,  14  (2.0): [PMID:36793433] [10.1021/acsmedchemlett.2c00497]

Source

Source(1):

• Scientific Literature