SID4262966

ID: ALA1716275

PubChem CID: 2712590

Max Phase: Preclinical

Molecular Formula: C15H18ClFN2O2

Molecular Weight: 312.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1c(F)cccc1Cl)NCCCN1CCCC1=O

Standard InChI:  InChI=1S/C15H18ClFN2O2/c16-12-4-1-5-13(17)11(12)10-14(20)18-7-3-9-19-8-2-6-15(19)21/h1,4-5H,2-3,6-10H2,(H,18,20)

Standard InChI Key:  SONAYDACSABIFR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.8648   -3.9351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -1.4601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -1.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -3.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -3.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  9  1  0
  3 14  2  0
  4 13  2  0
  5 14  1  0
  5 16  1  0
  5 18  1  0
  6 13  1  0
  6 21  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 11 15  2  0
 12 15  1  0
 14 17  1  0
 16 19  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1716275

   2-(2-chloro-6-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

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: 312.77

Molecular Weight (Monoisotopic): 312.1041

AlogP: 2.15

#Rotatable Bonds: 6

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: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays