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

ID: ALA4566935

PubChem CID: 155543899

Max Phase: Preclinical

Molecular Formula: C15H14BrClN2

Molecular Weight: 301.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.N=C1Cc2ccccc2N1Cc1ccc(Br)cc1

Standard InChI:  InChI=1S/C15H13BrN2.ClH/c16-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)17;/h1-8,17H,9-10H2;1H

Standard InChI Key:  HYJWGTHTCKYWTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2205  -21.0375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6797  -19.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114  -20.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102  -21.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251  -21.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232  -20.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387  -20.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390  -21.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295  -21.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179  -21.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290  -20.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430  -21.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244  -18.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765  -18.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219  -17.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149  -17.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652  -18.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215  -19.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587  -17.1634    0.0000 Br  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: 301.19

Molecular Weight (Monoisotopic): 300.0262

AlogP: 3.99

#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: 3.75

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -0.80

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