3-(Benzo[d]oxazol-2-yl)-2-(N-3-hydroxylpropyl)aminoquinoxaline

ID: ALA4534575

PubChem CID: 155546772

Max Phase: Preclinical

Molecular Formula: C18H16N4O2

Molecular Weight: 320.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCCCNc1nc2ccccc2nc1-c1nc2ccccc2o1

Standard InChI:  InChI=1S/C18H16N4O2/c23-11-5-10-19-17-16(20-12-6-1-2-7-13(12)21-17)18-22-14-8-3-4-9-15(14)24-18/h1-4,6-9,23H,5,10-11H2,(H,19,21)

Standard InChI Key:  HTSNTYYLPLLHQP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.5569  -22.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558  -23.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705  -24.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687  -22.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842  -22.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849  -23.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003  -24.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152  -23.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105  -22.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946  -22.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224  -22.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313  -24.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442  -23.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755  -22.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010  -21.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068  -21.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210  -22.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411  -22.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479  -21.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287  -20.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100  -20.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603  -24.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731  -23.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892  -24.0348    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA4534575

   ---

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: 320.35

Molecular Weight (Monoisotopic): 320.1273

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 84.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.91

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -0.76

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