7-cyclohexyl-1-(pyrrolidin-1-yl)heptan-1-one

ID: ALA4475981

PubChem CID: 155538030

Max Phase: Preclinical

Molecular Formula: C17H31NO

Molecular Weight: 265.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCC1CCCCC1)N1CCCC1

Standard InChI:  InChI=1S/C17H31NO/c19-17(18-14-8-9-15-18)13-7-2-1-4-10-16-11-5-3-6-12-16/h16H,1-15H2

Standard InChI Key:  GIPNZNCWTVCKSF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.6424  -13.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578  -13.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270  -13.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116  -13.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962  -13.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039  -12.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462  -13.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994  -14.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080  -14.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073  -14.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0516  -14.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552  -15.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654  -14.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4673  -13.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7592  -13.3670    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  1  0
  3 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475981

   ---

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: 265.44

Molecular Weight (Monoisotopic): 265.2406

AlogP: 4.53

#Rotatable Bonds: 7

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: 4.35

CX LogD: 4.35

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -0.31

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