SID4240458

ID: ALA1555373

PubChem CID: 3235563

Max Phase: Preclinical

Molecular Formula: C19H20FN5O2

Molecular Weight: 369.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(F)c1)N1CC2(CCN(C(=O)c3cnccn3)CC2)C1

Standard InChI:  InChI=1S/C19H20FN5O2/c20-14-2-1-3-15(10-14)23-18(27)25-12-19(13-25)4-8-24(9-5-19)17(26)16-11-21-6-7-22-16/h1-3,6-7,10-11H,4-5,8-9,12-13H2,(H,23,27)

Standard InChI Key:  XPBFERFLLSVMSI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.5746   -1.6142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    0.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -0.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -0.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2 14  2  0
  3 17  2  0
  4 10  1  0
  4 11  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 14  1  0
  6 19  1  0
  7 18  1  0
  7 24  2  0
  8 20  1  0
  8 26  2  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 13  1  0
 12 15  1  0
 13 16  1  0
 17 18  1  0
 18 20  2  0
 19 21  1  0
 19 22  2  0
 21 23  2  0
 22 25  1  0
 23 27  1  0
 24 26  1  0
 25 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1555373

   N-(3-fluorophenyl)-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide

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: 369.40

Molecular Weight (Monoisotopic): 369.1601

AlogP: 2.39

#Rotatable Bonds: 2

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.87

CX Basic pKa: ┄

CX LogP: 0.60

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays