(S)-1-(2-(6-Chloropyridin-3-yl)ethyl)-5-methylimidazolidin-2-imine

ID: ALA4067640

PubChem CID: 135387247

Max Phase: Preclinical

Molecular Formula: C11H15ClN4

Molecular Weight: 238.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CNC(=N)N1CCc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C11H15ClN4/c1-8-6-15-11(13)16(8)5-4-9-2-3-10(12)14-7-9/h2-3,7-8H,4-6H2,1H3,(H2,13,15)/t8-/m0/s1

Standard InChI Key:  RUBKLGVUMFJSBC-QMMMGPOBSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.4214  -20.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386  -20.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930  -19.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300  -19.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713  -19.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288  -18.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705  -19.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771  -19.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546  -19.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571  -20.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340  -19.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056  -19.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942  -18.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196  -18.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182  -21.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828  -18.8577    0.0000 Cl  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  1
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4067640

   ---

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: 238.72

Molecular Weight (Monoisotopic): 238.0985

AlogP: 1.51

#Rotatable Bonds: 3

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: 11.75

CX LogP: 1.45

CX LogD: -0.97

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.67

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