2-[5-Amino-3-(4-chlorophenyl)pyrazol-1-yl]-3-benzylquinoxaline

ID: ALA3621364

PubChem CID: 101909244

Max Phase: Preclinical

Molecular Formula: C24H18ClN5

Molecular Weight: 411.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc2ccccc2nc1Cc1ccccc1

Standard InChI:  InChI=1S/C24H18ClN5/c25-18-12-10-17(11-13-18)21-15-23(26)30(29-21)24-22(14-16-6-2-1-3-7-16)27-19-8-4-5-9-20(19)28-24/h1-13,15H,14,26H2

Standard InChI Key:  JWHWJCGVBBDUFE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3079    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095    7.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060    6.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6034    4.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715    8.3877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -0.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3 11  1  0
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 26 29  1  0
 20 23  1  0
 22 30  1  0
  2 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3621364

   1-(3-Benzylquinoxalin-2-yl)-3-(4-chlorophenyl)-1h-pyrazol-5-amine

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: 411.90

Molecular Weight (Monoisotopic): 411.1251

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.63

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.16

References

1. Issa DAE, Habib NS, Abdel Wahab AE.  (2015)  Design, synthesis and biological evaluation of novel 1,2,4-triazolo and 1,2,4-triazino[4,3-a]quinoxalines as potential anticancer and antimicrobial agents,  6  (1): [10.1039/C4MD00257A]

Source

Source(1):

• Scientific Literature