3-(Pyridin-3-yl)propyl 2-(4-isobutylphenyl)propanoate

ID: ALA2262185

PubChem CID: 76312187

Max Phase: Preclinical

Molecular Formula: C21H27NO2

Molecular Weight: 325.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)C(=O)OCCCc2cccnc2)cc1

Standard InChI:  InChI=1S/C21H27NO2/c1-16(2)14-18-8-10-20(11-9-18)17(3)21(23)24-13-5-7-19-6-4-12-22-15-19/h4,6,8-12,15-17H,5,7,13-14H2,1-3H3

Standard InChI Key:  WMMFROBWCNGSLE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.7297  -24.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5547  -24.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9672  -23.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3172  -23.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3172  -25.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9672  -25.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7922  -25.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2047  -25.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7922  -26.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9672  -26.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5547  -25.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2047  -27.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0297  -27.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4422  -28.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4422  -26.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4922  -25.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0797  -25.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2547  -25.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0172  -26.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8422  -26.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2547  -27.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8422  -28.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0172  -28.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047  -27.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9 12  1  0
  2  6  1  0
 16 17  1  0
 17 18  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 18 20  1  0
  5 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262185

   3-(Pyridin-3-yl)propyl 2-(4-isobutylphenyl)propanoate

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: 325.45

Molecular Weight (Monoisotopic): 325.2042

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.93

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.34

References

1. Doulgkeris CM, Siskou IC, Xanthopoulou N, Lagouri V, Kravaritou C, Eleftheriou P, Kourounakis PN, Rekka EA.  (2012)  Compounds against inflammation and oxidative insult as potential agents for neurodegenerative disorders,  21  (9): [10.1007/s00044-011-9726-x]

Source

Source(1):

• Scientific Literature