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

ID: ALA4462559

PubChem CID: 155529210

Max Phase: Preclinical

Molecular Formula: C20H31NO

Molecular Weight: 301.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cccc(CCCCCCC(=O)N2CCCC2)c1

Standard InChI:  InChI=1S/C20H31NO/c1-2-10-18-12-9-13-19(17-18)11-5-3-4-6-14-20(22)21-15-7-8-16-21/h9,12-13,17H,2-8,10-11,14-16H2,1H3

Standard InChI Key:  PGDAQOCXEFRJRU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   24.0040  -13.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7117  -13.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4194  -13.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2963  -13.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5885  -13.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8808  -13.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1731  -13.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4654  -13.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7577  -13.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4654  -12.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0077  -13.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609  -13.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8696  -14.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6688  -14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4168  -14.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1237  -14.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8324  -14.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8298  -13.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1223  -13.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1233  -15.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8308  -16.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8304  -16.8322    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
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462559

   ---

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: 301.47

Molecular Weight (Monoisotopic): 301.2406

AlogP: 4.75

#Rotatable Bonds: 9

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -0.47

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