7-(pyridin-2-yl)-1-(pyrrolidin-1-yl)heptan-1-one

ID: ALA4536790

PubChem CID: 155548695

Max Phase: Preclinical

Molecular Formula: C16H24N2O

Molecular Weight: 260.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCc1ccccn1)N1CCCC1

Standard InChI:  InChI=1S/C16H24N2O/c19-16(18-13-7-8-14-18)11-4-2-1-3-9-15-10-5-6-12-17-15/h5-6,10,12H,1-4,7-9,11,13-14H2

Standard InChI Key:  GBCFNYYIIQZVLI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   36.5879  -14.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2956  -14.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0033  -14.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8802  -14.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1725  -14.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4648  -14.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7570  -14.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0493  -14.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3416  -14.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0493  -13.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5917  -14.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0448  -14.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4535  -15.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2528  -15.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0008  -15.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7076  -15.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4163  -15.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4137  -14.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7062  -14.1115    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  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:

   

   ALA4536790

   ---

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: 5.60

CX LogP: 2.54

CX LogD: 2.53

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.22

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