7-(3-methoxyphenyl)-1-(pyrrolidin-1-yl)heptan-1-one

ID: ALA4518214

PubChem CID: 155541370

Max Phase: Preclinical

Molecular Formula: C18H27NO2

Molecular Weight: 289.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(CCCCCCC(=O)N2CCCC2)c1

Standard InChI:  InChI=1S/C18H27NO2/c1-21-17-11-8-10-16(15-17)9-4-2-3-5-12-18(20)19-13-6-7-14-19/h8,10-11,15H,2-7,9,12-14H2,1H3

Standard InChI Key:  VXOXAQBFTNGRDN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.5009   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7932   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -3.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -2.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -4.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206   -4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3293   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6192   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6202   -5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -6.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 16 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4518214

   ---

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: 289.42

Molecular Weight (Monoisotopic): 289.2042

AlogP: 3.81

#Rotatable Bonds: 8

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.60

References

1. Zhou P, Xiang L, Zhao D, Ren J, Qiu Y, Li Y..  (2019)  Synthesis, biological evaluation, and structure activity relationship (SAR) study of pyrrolidine amide derivatives as N-acylethanolamine acid amidase (NAAA) inhibitors.,  10  (2): [PMID:30931090] [10.1039/C8MD00432C]

Source

Source(1):

• Scientific Literature