3-(Benzo[d]oxazol-2-yl)-2-(N-3-(1H-imidazol-1-ylpropyl)aminoquinoxaline

ID: ALA4552335

PubChem CID: 155554643

Max Phase: Preclinical

Molecular Formula: C21H18N6O

Molecular Weight: 370.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc2nc(-c3nc4ccccc4o3)c(NCCCn3ccnc3)nc2c1

Standard InChI:  InChI=1S/C21H18N6O/c1-2-7-16-15(6-1)24-19(21-26-17-8-3-4-9-18(17)28-21)20(25-16)23-10-5-12-27-13-11-22-14-27/h1-4,6-9,11,13-14H,5,10,12H2,(H,23,25)

Standard InChI Key:  QPJGMCCWIYNUER-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.0150  -17.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7231  -18.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7213  -16.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4299  -17.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4307  -17.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1392  -18.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8475  -17.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8427  -17.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1336  -16.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.5480  -16.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5568  -18.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2629  -17.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2938  -16.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6258  -15.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4240  -15.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8343  -16.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6465  -16.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0495  -15.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6343  -14.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8234  -14.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9722  -18.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6783  -17.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3876  -18.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.4767  -19.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2775  -19.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.6828  -18.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1311  -17.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 11 14  2  0
 14 17  1  0
 16 15  1  0
 15 11  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552335

   ---

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: 370.42

Molecular Weight (Monoisotopic): 370.1542

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 81.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.53

CX LogP: 3.09

CX LogD: 3.05

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.35

References

1. Liu QQ, Lu K, Zhu HM, Kong SL, Yuan JM, Zhang GH, Chen NY, Gu CX, Pan CX, Mo DL, Su GF..  (2019)  Identification of 3-(benzazol-2-yl)quinoxaline derivatives as potent anticancer compounds: Privileged structure-based design, synthesis, and bioactive evaluation in vitro and in vivo.,  165  [PMID:30685528] [10.1016/j.ejmech.2019.01.004]

Source

Source(1):

• Scientific Literature