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

ID: ALA4589049

PubChem CID: 155567382

Max Phase: Preclinical

Molecular Formula: C17H25NO2

Molecular Weight: 275.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCc1cccc(O)c1)N1CCCC1

Standard InChI:  InChI=1S/C17H25NO2/c19-16-10-7-9-15(14-16)8-3-1-2-4-11-17(20)18-12-5-6-13-18/h7,9-10,14,19H,1-6,8,11-13H2

Standard InChI Key:  HSRXKLZLOHGCBU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   32.0314  -16.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7391  -15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4468  -16.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3237  -15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6160  -16.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9083  -15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2006  -16.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4929  -15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7852  -16.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4929  -14.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0352  -15.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4884  -16.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8970  -17.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6963  -16.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4443  -17.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1512  -17.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8599  -17.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8572  -16.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1498  -15.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1508  -18.2268    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA4589049

   ---

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: 275.39

Molecular Weight (Monoisotopic): 275.1885

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.11

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.19

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