SID24811263

ID: ALA1735090

PubChem CID: 16193294

Max Phase: Preclinical

Molecular Formula: C19H21IN2O2

Molecular Weight: 309.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[n+]1c(C)n(Cc2ccccc2)c2ccc(C(=O)OC)cc21.[I-]

Standard InChI:  InChI=1S/C19H21N2O2.HI/c1-4-20-14(2)21(13-15-8-6-5-7-9-15)17-11-10-16(12-18(17)20)19(22)23-3;/h5-12H,4,13H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  ZPVMQXKSONFFCA-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.7253   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -0.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398   -2.2450    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 14  1  0
  1 23  1  0
  2 14  2  0
  3  6  1  0
  3  7  1  0
  3 11  1  0
  4  5  1  0
  4  7  2  0
  4 13  1  0
  5  6  1  0
  5  8  2  0
  6  9  2  0
  7 16  1  0
  8 10  1  0
  9 12  1  0
 10 12  2  0
 10 14  1  0
 11 15  1  0
 13 19  1  0
 15 17  2  0
 15 18  1  0
 17 20  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
M  CHG  2   4   1  24  -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: 309.39

Molecular Weight (Monoisotopic): 309.1598

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 35.11

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.70

CX LogD: -0.70

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays