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

ID: ALA4587391

PubChem CID: 155566488

Max Phase: Preclinical

Molecular Formula: C16H24N2O

Molecular Weight: 260.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCc1cccnc1)N1CCCC1

Standard InChI:  InChI=1S/C16H24N2O/c19-16(18-12-5-6-13-18)10-4-2-1-3-8-15-9-7-11-17-14-15/h7,9,11,14H,1-6,8,10,12-13H2

Standard InChI Key:  KSLCJAODXAJLBZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   36.8644  -19.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5721  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2798  -19.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1567  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4490  -19.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7413  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0336  -19.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3259  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6182  -19.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3259  -18.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8682  -19.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3214  -20.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7300  -20.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5293  -20.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2773  -20.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9842  -21.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6929  -20.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6902  -19.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9828  -19.5305    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
M  END

Alternative Forms

1. Parent:

   

   ALA4587391

   ---

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: 260.38

Molecular Weight (Monoisotopic): 260.1889

AlogP: 3.20

#Rotatable Bonds: 7

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: 5.56

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.84

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