1-(4-Methylbenzyl)-indoline-2-imminium chloride

ID: ALA4527888

PubChem CID: 155544517

Max Phase: Preclinical

Molecular Formula: C16H17ClN2

Molecular Weight: 236.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CN2C(=N)Cc3ccccc32)cc1.Cl

Standard InChI:  InChI=1S/C16H16N2.ClH/c1-12-6-8-13(9-7-12)11-18-15-5-3-2-4-14(15)10-16(18)17;/h2-9,17H,10-11H2,1H3;1H

Standard InChI Key:  LVTNRCLATYONGJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   40.4839  -22.6580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.0876  -21.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6195  -22.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6183  -23.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3332  -23.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3313  -21.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0467  -22.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0469  -23.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8374  -23.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3257  -22.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8370  -21.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1507  -22.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5323  -20.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7844  -19.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2298  -19.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4229  -19.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1732  -20.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7294  -20.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8668  -18.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
  6  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  2  0
 11  2  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END

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: 236.32

Molecular Weight (Monoisotopic): 236.1313

AlogP: 3.53

#Rotatable Bonds: 2

Polar Surface Area: 27.09

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.49

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -0.79

References

1. Keček Plešec K, Urbančič D, Gobec M, Pekošak A, Tomašič T, Anderluh M, Mlinarič-Raščan I, Jakopin Ž..  (2016)  Identification of indole scaffold-based dual inhibitors of NOD1 and NOD2.,  24  (21): [PMID:27601373] [10.1016/j.bmc.2016.08.044]

Source

Source(1):

• Scientific Literature