N-(3-chloro-5-(trifluoromethyl)phenyl)-2-(5-(furan-2-yl)isoxazol-3-yl)-2-oxoacetohydrazonoyl cyanide

ID: ALA4100650

PubChem CID: 137660974

Max Phase: Preclinical

Molecular Formula: C17H8ClF3N4O3

Molecular Weight: 408.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccco2)on1

Standard InChI:  InChI=1S/C17H8ClF3N4O3/c18-10-4-9(17(19,20)21)5-11(6-10)23-24-13(8-22)16(26)12-7-15(28-25-12)14-2-1-3-27-14/h1-7,23H/b24-13+

Standard InChI Key:  ASXMOJVUQQDEAB-ZMOGYAJESA-N

Molfile:  

     RDKit          2D

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   16.7416  -26.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4496  -26.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1634  -26.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1606  -25.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4479  -25.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4454  -24.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1560  -23.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1536  -23.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8642  -22.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8618  -21.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4661  -24.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8767  -23.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3239  -22.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7284  -22.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8070  -24.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3965  -25.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9492  -26.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6989  -25.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6110  -25.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0294  -26.8741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8759  -26.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8772  -27.6944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5871  -26.4634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5837  -27.2851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4 25  1  0
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 25 27  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4100650

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 408.72

Molecular Weight (Monoisotopic): 408.0237

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 104.42

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.44

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -2.10

References

1. Ye N, Zhu Y, Liu Z, Mei FC, Chen H, Wang P, Cheng X, Zhou J..  (2017)  Identification of novel 2-(benzo[d]isoxazol-3-yl)-2-oxo-N-phenylacetohydrazonoyl cyanide analoguesas potent EPAC antagonists.,  134  [PMID:28399451] [10.1016/j.ejmech.2017.04.001]

Source

Source(1):

• Scientific Literature