3-(4-(pyridin-3-yl)phenyl)-1-(pyrrolidin-1-yl)propan-1-one

ID: ALA4576952

PubChem CID: 155554152

Max Phase: Preclinical

Molecular Formula: C18H20N2O

Molecular Weight: 280.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(-c2cccnc2)cc1)N1CCCC1

Standard InChI:  InChI=1S/C18H20N2O/c21-18(20-12-1-2-13-20)10-7-15-5-8-16(9-6-15)17-4-3-11-19-14-17/h3-6,8-9,11,14H,1-2,7,10,12-13H2

Standard InChI Key:  LGUYHZSWVQYXES-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   18.6878   -8.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9733   -7.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2589   -8.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5444   -7.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8299   -8.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5444   -7.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0728   -8.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5207   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9333   -9.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7402   -9.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6849   -9.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3984   -9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1139   -9.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1113   -8.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3970   -7.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8279   -9.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8276  -10.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5418  -10.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2567  -10.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2530   -9.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5382   -9.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4576952

   ---

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: 280.37

Molecular Weight (Monoisotopic): 280.1576

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.10

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