SID3712085

ID: ALA1610180

Cas Number: 726144-25-8

PubChem CID: 2997882

Max Phase: Preclinical

Molecular Formula: C25H29N3O5

Molecular Weight: 451.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12

Standard InChI:  InChI=1S/C25H29N3O5/c1-3-31-22-16-20(28-11-13-30-14-12-28)23(32-4-2)15-19(22)27-24(29)17-33-21-9-5-7-18-8-6-10-26-25(18)21/h5-10,15-16H,3-4,11-14,17H2,1-2H3,(H,27,29)

Standard InChI Key:  VZELEVCSLRBHEE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.8756    5.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    4.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    8.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5534    3.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    5.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2678   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    6.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    4.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6968    5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 28  1  0
  2 12  1  0
  2 29  1  0
  3 16  1  0
  3 21  1  0
  4 25  1  0
  4 26  1  0
  5 18  2  0
  6  9  1  0
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 23 27  2  0
 24 31  1  0
 28 32  1  0
 29 33  1  0
 30 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1610180

   N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-quinolin-8-yloxyacetamide

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: 451.52

Molecular Weight (Monoisotopic): 451.2107

AlogP: 3.89

#Rotatable Bonds: 9

Polar Surface Area: 82.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.95

CX Basic pKa: 2.85

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays