SID47204454

ID: ALA1382191

PubChem CID: 23724418

Max Phase: Preclinical

Molecular Formula: C19H25IN2O

Molecular Weight: 297.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-]

Standard InChI:  InChI=1S/C19H25N2O.HI/c1-5-21(6-2)18-13-11-16(19(15-18)22-4)10-12-17-9-7-8-14-20(17)3;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  GYXFAOYBRURVKI-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.9793    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 20  1  0
  2  6  1  0
  2 14  1  0
  2 15  1  0
  3 11  1  0
  3 16  2  0
  3 19  1  0
  4  5  1  0
  4  8  2  0
  4 10  1  0
  5  7  2  0
  6  7  1  0
  6  9  2  0
  8  9  1  0
 10 12  2  0
 11 12  1  0
 11 13  2  0
 13 17  1  0
 14 21  1  0
 15 22  1  0
 16 18  1  0
 17 18  2  0
M  CHG  2   3   1  23  -1
M  END

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: 297.42

Molecular Weight (Monoisotopic): 297.1961

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 16.35

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.64

CX LogP: -0.42

CX LogD: -0.42

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -0.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays