methyl 5-(1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)-3-(2,6-dichlorophenyl)isoxazole-4-carboxylate

ID: ALA4562509

Cas Number: 1357266-65-9

PubChem CID: 53362039

Max Phase: Preclinical

Molecular Formula: C21H11Cl3F3N3O3

Molecular Weight: 516.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F

Standard InChI:  InChI=1S/C21H11Cl3F3N3O3/c1-32-20(31)16-17(15-13(23)6-3-7-14(15)24)29-33-18(16)12-9-28-30(19(12)21(25,26)27)11-5-2-4-10(22)8-11/h2-9H,1H3

Standard InChI Key:  WMFBXKZFGHSRHI-UHFFFAOYSA-N

Molfile:  

 
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   29.5818  -13.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9081  -11.5379    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.5292  -14.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.1213  -13.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9417  -14.0219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.7864  -13.1810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5292  -13.2167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.6742  -15.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8429  -16.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6264  -16.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2412  -16.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2837  -15.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6787  -14.7903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4562509

   Methyl 5-(1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)-3-(2,6-dichlorophenyl)isoxazole-4-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 516.69

Molecular Weight (Monoisotopic): 514.9818

AlogP: 6.96

#Rotatable Bonds: 4

Polar Surface Area: 70.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.37

CX LogP: 6.64

CX LogD: 6.64

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.55

References

1. Boschi D, Pippione AC, Sainas S, Lolli ML..  (2019)  Dihydroorotate dehydrogenase inhibitors in anti-infective drug research.,  183  [PMID:31557612] [10.1016/j.ejmech.2019.111681]

2. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

• Scientific Literature