N-(1-cyanopyrrolidin-3-yl)-6-(4-(pyridin-4-yl)piperidin-1-yl)nicotinamide

ID: ALA4514743

PubChem CID: 122590399

Max Phase: Preclinical

Molecular Formula: C21H24N6O

Molecular Weight: 376.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CN1CCC(NC(=O)c2ccc(N3CCC(c4ccncc4)CC3)nc2)C1

Standard InChI:  InChI=1S/C21H24N6O/c22-15-26-10-7-19(14-26)25-21(28)18-1-2-20(24-13-18)27-11-5-17(6-12-27)16-3-8-23-9-4-16/h1-4,8-9,13,17,19H,5-7,10-12,14H2,(H,25,28)

Standard InChI Key:  DUFRQWNYGNGNMH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.4807  -23.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2690  -23.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6841  -22.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5142  -22.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9292  -23.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5141  -24.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6840  -24.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7175  -23.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1325  -22.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9626  -22.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3776  -23.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9626  -24.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1325  -24.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1659  -23.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5809  -24.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4110  -24.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8261  -23.7485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4111  -22.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5810  -22.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0657  -24.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0657  -22.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2356  -22.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9459  -23.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0741  -23.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0741  -22.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9459  -21.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0351  -24.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9765  -24.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 11 14  1  0
 15 14  2  0
 16 15  1  0
 16 17  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
  1 20  2  0
  1 21  1  0
 21 22  1  0
 23 22  1  0
 24 23  1  0
 24 25  1  0
 26 25  1  0
 22 26  1  0
 24 27  1  0
 27 28  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514743

   ---

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: 376.46

Molecular Weight (Monoisotopic): 376.2012

AlogP: 2.15

#Rotatable Bonds: 4

Polar Surface Area: 85.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.65

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.82

Np Likeness Score: -1.70

References

1.  (2018)  1-cyano-pyrrolidine compounds as usp30 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data