3-(piperidin-1-yl)picolinonitrile

ID: ALA5208969

Cas Number: 780802-33-7

PubChem CID: 23016570

Max Phase: Preclinical

Molecular Formula: C11H13N3

Molecular Weight: 187.25

Names and Identifiers

Canonical SMILES:  N#Cc1ncccc1N1CCCCC1

Standard InChI:  InChI=1S/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2

Standard InChI Key:  IUXFRKMLWJPBRT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.7851   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  7  3  1  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
  7 12  1  0
 12 11  1  0
 13  4  1  0
 13 14  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5208969

   3-Piperidin-1-ylpyridine-2-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 187.25

Molecular Weight (Monoisotopic): 187.1109

AlogP: 1.94

#Rotatable Bonds: 1

Polar Surface Area: 39.92

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.51

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -1.69

References

1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC..  (2022)  Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening.,  65  (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864]

Source

Source(1):

• Scientific Literature