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

ID: ALA4582430

PubChem CID: 155562244

Max Phase: Preclinical

Molecular Formula: C15H23NOS

Molecular Weight: 265.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCc1ccsc1)N1CCCC1

Standard InChI:  InChI=1S/C15H23NOS/c17-15(16-10-5-6-11-16)8-4-2-1-3-7-14-9-12-18-13-14/h9,12-13H,1-8,10-11H2

Standard InChI Key:  KOQUCVOBYNEOCX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.2091   -8.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245   -8.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -8.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -8.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -8.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -7.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -8.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -9.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -9.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -9.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133   -9.9257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219   -9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -8.6107    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  1  0
 17 18  2  0
 18  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4582430

   ---

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: 265.42

Molecular Weight (Monoisotopic): 265.1500

AlogP: 3.86

#Rotatable Bonds: 7

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -1.55

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