1-(Pyridin-4-ylmethyl)imidazolidin-2-imine

ID: ALA4081815

PubChem CID: 135386336

Max Phase: Preclinical

Molecular Formula: C9H12N4

Molecular Weight: 176.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1NCCN1Cc1ccncc1

Standard InChI:  InChI=1S/C9H12N4/c10-9-12-5-6-13(9)7-8-1-3-11-4-2-8/h1-4H,5-7H2,(H2,10,12)

Standard InChI Key:  GDYYNCOCTRHJIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   19.1421  -20.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9592  -20.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2136  -20.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5506  -19.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8919  -20.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5494  -18.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9912  -19.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5977  -20.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4244  -21.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0301  -21.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8086  -21.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9779  -20.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3709  -20.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4081815

   ---

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: 176.22

Molecular Weight (Monoisotopic): 176.1062

AlogP: 0.42

#Rotatable Bonds: 2

Polar Surface Area: 52.01

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.88

CX LogP: -0.08

CX LogD: -2.50

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -1.07

References

1. Wu J, Cippitelli A, Zhang Y, Debevec G, Schoch J, Ozawa A, Yu Y, Liu H, Chen W, Houghten RA, Welmaker GS, Giulianotti MA, Toll L..  (2017)  Highly Selective and Potent α4β2 nAChR Antagonist Inhibits Nicotine Self-Administration and Reinstatement in Rats.,  60  (24): [PMID:29178785] [10.1021/acs.jmedchem.7b01250]

Source

Source(1):

• Scientific Literature