6-methoxy-N2,N3-bis[4-(pentafluoro-lambda6-sulfanyl)phenyl]quinoxaline-2,3-diamine

ID: ALA4524916

PubChem CID: 155538768

Max Phase: Preclinical

Molecular Formula: C21H16F10N4OS2

Molecular Weight: 594.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(Nc3ccc(S(F)(F)(F)(F)F)cc3)c(Nc3ccc(S(F)(F)(F)(F)F)cc3)nc2c1

Standard InChI:  InChI=1S/C21H16F10N4OS2/c1-36-15-6-11-18-19(12-15)35-21(33-14-4-9-17(10-5-14)38(27,28,29,30)31)20(34-18)32-13-2-7-16(8-3-13)37(22,23,24,25)26/h2-12H,1H3,(H,32,34)(H,33,35)

Standard InChI Key:  PBEUAXSAHSFBMK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524916

   ---

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: 594.50

Molecular Weight (Monoisotopic): 594.0606

AlogP: 10.44

#Rotatable Bonds: 7

Polar Surface Area: 59.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.71

CX Basic pKa: 1.76

CX LogP: 8.64

CX LogD: 8.64

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.58

References

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

Source

Source(1):

• Patent Bioactivity Data