3-(4-(thiophen-2-yl)phenyl)-1-(pyrrolidin-1-yl)propan-1-one

ID: ALA4463773

PubChem CID: 155529982

Max Phase: Preclinical

Molecular Formula: C17H19NOS

Molecular Weight: 285.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(-c2cccs2)cc1)N1CCCC1

Standard InChI:  InChI=1S/C17H19NOS/c19-17(18-11-1-2-12-18)10-7-14-5-8-15(9-6-14)16-4-3-13-20-16/h3-6,8-9,13H,1-2,7,10-12H2

Standard InChI Key:  BHZCEFAELXMJBU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   18.3581  -13.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6504  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427  -13.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2350  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273  -13.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2350  -12.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7773  -13.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2305  -14.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6391  -14.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4384  -14.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3552  -14.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0620  -15.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7707  -14.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7681  -13.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0606  -13.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4830  -15.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5695  -15.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3691  -16.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7768  -15.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2291  -14.7264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463773

   ---

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: 285.41

Molecular Weight (Monoisotopic): 285.1187

AlogP: 3.97

#Rotatable Bonds: 4

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: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.40

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