SID49644560

ID: ALA1734899

PubChem CID: 24747078

Max Phase: Preclinical

Molecular Formula: C15H17IN2O

Molecular Weight: 241.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(NC(=O)c2cc[n+](C)cc2)c1.[I-]

Standard InChI:  InChI=1S/C15H16N2O.HI/c1-11-4-5-12(2)14(10-11)16-15(18)13-6-8-17(3)9-7-13;/h4-10H,1-3H3;1H

Standard InChI Key:  MDSOBMWRMIDIQR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.0972   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    2.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    3.5292    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  2  0
  2  4  1  0
  2  5  1  0
  3 14  2  0
  3 15  1  0
  3 18  1  0
  4  7  1  0
  4  8  2  0
  5  6  1  0
  6 10  2  0
  6 11  1  0
  7 12  2  0
  7 16  1  0
  8  9  1  0
  9 13  2  0
  9 17  1  0
 10 14  1  0
 11 15  2  0
 12 13  1  0
M  CHG  2   3   1  19  -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: 241.31

Molecular Weight (Monoisotopic): 241.1335

AlogP: 2.38

#Rotatable Bonds: 2

Polar Surface Area: 32.98

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: -1.07

CX LogD: -1.07

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays