1-Benzyl-indoline-2-imminium chloride

ID: ALA4476710

PubChem CID: 155538519

Max Phase: Preclinical

Molecular Formula: C15H15ClN2

Molecular Weight: 222.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.N=C1Cc2ccccc2N1Cc1ccccc1

Standard InChI:  InChI=1S/C15H14N2.ClH/c16-15-10-13-8-4-5-9-14(13)17(15)11-12-6-2-1-3-7-12;/h1-9,16H,10-11H2;1H

Standard InChI Key:  RPGZDZCGIUMHGG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   40.0714  -16.0580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.8285  -14.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3605  -15.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3593  -16.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0741  -16.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0723  -15.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7877  -15.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7880  -16.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5783  -16.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0666  -16.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5779  -15.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8916  -16.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2732  -14.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5253  -13.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9708  -12.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1639  -12.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9143  -13.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4705  -14.2225    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
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: 222.29

Molecular Weight (Monoisotopic): 222.1157

AlogP: 3.23

#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: 2.98

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.64

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