7-(5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisothiazol-3-yl)-1,2,3,4-tetrahydronaphthalen-1-amine

ID: ALA5273323

Max Phase: Preclinical

Molecular Formula: C20H16Cl2F4N2S

Molecular Weight: 463.33

Names and Identifiers

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

Molfile:  

 
     RDKit          2D

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   -1.7918    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.4087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    1.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0529    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7028   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -1.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.5878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -1.0653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    0.9581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    1.8857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    1.8857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5 25  1  0
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 26 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273323

   ---

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

Calculated 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