N2,N3-bis(4-chloro-3-(trifluoromethyl)phenyl)-6-nitroquinoxaline-2,3-diamine

ID: ALA4533267

PubChem CID: 155547445

Max Phase: Preclinical

Molecular Formula: C22H11Cl2F6N5O2

Molecular Weight: 562.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)c(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2c1

Standard InChI:  InChI=1S/C22H11Cl2F6N5O2/c23-15-4-1-10(7-13(15)21(25,26)27)31-19-20(32-11-2-5-16(24)14(8-11)22(28,29)30)34-18-9-12(35(36)37)3-6-17(18)33-19/h1-9H,(H,31,33)(H,32,34)

Standard InChI Key:  RAUWLHWWLXAZTK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.1506  -21.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7209  -19.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5797  -19.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2915  -19.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1432  -23.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8544  -23.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8536  -22.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1420  -24.5071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.1643  -19.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  19   1  29  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4533267

   ---

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: 562.26

Molecular Weight (Monoisotopic): 561.0194

AlogP: 8.37

#Rotatable Bonds: 5

Polar Surface Area: 92.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.01

CX Basic pKa: 0.66

CX LogP: 8.27

CX LogD: 8.27

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -1.31

References

1.  (2017)  Aryl amine substituted quinoxaline used as anticancer drugs, 

Source

Source(1):

• Patent Bioactivity Data