SID57260264

ID: ALA2145413

PubChem CID: 16295496

Max Phase: Preclinical

Molecular Formula: C18H22N4O2

Molecular Weight: 326.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1ccc(C#N)cc1)N1CCN(C(=O)C2CC2)CC1

Standard InChI:  InChI=1S/C18H22N4O2/c1-13(17(23)20-16-6-2-14(12-19)3-7-16)21-8-10-22(11-9-21)18(24)15-4-5-15/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,23)

Standard InChI Key:  GOBKFHGGMHJSTE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.4313    1.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -1.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -2.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -6.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -4.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -4.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -5.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2 12  2  0
  3  7  1  0
  3 10  1  0
  3 11  1  0
  4  9  1  0
  4 15  1  0
  4 16  1  0
  5 12  1  0
  5 17  1  0
  6 24  3  0
  7  8  1  0
  8 13  1  0
  8 14  1  0
  9 12  1  0
  9 18  1  0
 10 15  1  0
 11 16  1  0
 13 14  1  0
 17 19  2  0
 17 20  1  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2145413

   N-(4-cyanophenyl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propanamide

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: 326.40

Molecular Weight (Monoisotopic): 326.1743

AlogP: 1.44

#Rotatable Bonds: 4

Polar Surface Area: 76.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: 5.28

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays