ID: ALA1196711

Max Phase: Preclinical

Molecular Formula: C22H24Cl2N4

Molecular Weight: 415.37

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): CP-99711

Canonical SMILES:  CN(C)CCCN(C)c1nc2cc(Cl)c(Cl)cc2nc1/C=C/c1ccccc1

Standard InChI:  InChI=1S/C22H24Cl2N4/c1-27(2)12-7-13-28(3)22-19(11-10-16-8-5-4-6-9-16)25-20-14-17(23)18(24)15-21(20)26-22/h4-6,8-11,14-15H,7,12-13H2,1-3H3/b11-10+

Standard InChI Key:  FJJZLLDDYQTGGH-ZHACJKMWSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    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
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.3486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    6.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049   -3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    7.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5410    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -5.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030   -3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036   -6.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8028   -5.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  3  4  2  0
  1  5  1  0
  3  6  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  4  9  1  0
  8 10  1  0
  7 11  1  0
 10 11  2  0
  2 12  1  0
  9 13  2  0
 10 14  1  0
 11 15  1  0
 13 18  1  0
 12 19  1  0
 16 19  1  0
 16 20  1  0
 17 20  1  0
 12 21  1  0
 17 22  1  0
 17 23  1  0
 18 24  2  0
 18 25  1  0
 25 26  2  0
 24 27  1  0
 26 28  1  0
 27 28  2  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1196711

   N'-[6,7-dichloro-3-[(E)-2-phenylethenyl]quinoxalin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride

2. Parent:

   

   ALA1196711

   ---

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: 415.37

Molecular Weight (Monoisotopic): 414.1378

AlogP: 5.49

#Rotatable Bonds: 7

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 5.86

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -0.89

References

1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

2. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data