N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)benzamide

ID: ALA2022523

Cas Number: 95204-52-7

PubChem CID: 56877

Max Phase: Preclinical

Molecular Formula: C13H16N2O2

Molecular Weight: 232.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC(=O)N1CCCC1)c1ccccc1

Standard InChI:  InChI=1S/C13H16N2O2/c16-12(15-8-4-5-9-15)10-14-13(17)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)

Standard InChI Key:  CXSUVQOSBPNFDM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   21.8695    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4420    0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1578    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8695    1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5854    0.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7261    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0103    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2986    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5827    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5827    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2986    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0103    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7261   -0.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5340    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2791    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4540    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1992    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  6 13  2  0
  2  6  1  0
  4 14  1  0
  2  3  1  0
  1  3  1  0
  1  4  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2022523

   Benzamide, N-(2-oxo-2-(1-pyrrolidinyl)ethyl)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 232.28

Molecular Weight (Monoisotopic): 232.1212

AlogP: 1.04

#Rotatable Bonds: 3

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.57

CX LogD: 0.57

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -1.53

References

1. Ryabtsova O, Jansen K, Van Goethem S, Joossens J, Cheng JD, Lambeir AM, De Meester I, Augustyns K, Van der Veken P..  (2012)  Acylated Gly-(2-cyano)pyrrolidines as inhibitors of fibroblast activation protein (FAP) and the issue of FAP/prolyl oligopeptidase (PREP)-selectivity.,  22  (10): [PMID:22525314] [10.1016/j.bmcl.2012.03.107]

Source

Source(1):

• Scientific Literature