3-(Benzo[d]oxazol-2-yl)-2-(N-3-morpholino-4-ylpropyl)aminoquinoxaline

ID: ALA4558870

PubChem CID: 155557654

Max Phase: Preclinical

Molecular Formula: C22H23N5O2

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc2nc(-c3nc4ccccc4o3)c(NCCCN3CCOCC3)nc2c1

Standard InChI:  InChI=1S/C22H23N5O2/c1-2-7-17-16(6-1)24-20(22-26-18-8-3-4-9-19(18)29-22)21(25-17)23-10-5-11-27-12-14-28-15-13-27/h1-4,6-9H,5,10-15H2,(H,23,25)

Standard InChI Key:  CVWUBASFVMPIHG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.7723  -18.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7706  -16.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4792  -16.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4799  -17.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1885  -18.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8967  -17.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1829  -16.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.6060  -18.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3431  -16.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6750  -15.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4732  -15.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8835  -16.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6958  -16.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0988  -15.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8726  -14.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0214  -18.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7275  -17.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4368  -18.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4362  -18.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1415  -19.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8500  -18.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8488  -18.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1390  -17.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558870

   ---

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: 389.46

Molecular Weight (Monoisotopic): 389.1852

AlogP: 3.57

#Rotatable Bonds: 6

Polar Surface Area: 76.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.11

CX LogP: 2.98

CX LogD: 2.80

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

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