N-(4-iodo-2,5-dimethylphenyl)-2-methyl-3-nitrobenzamide

ID: ALA4099317

PubChem CID: 2211331

Max Phase: Preclinical

Molecular Formula: C16H15IN2O3

Molecular Weight: 410.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)c(C)cc1I

Standard InChI:  InChI=1S/C16H15IN2O3/c1-9-8-14(10(2)7-13(9)17)18-16(20)12-5-4-6-15(11(12)3)19(21)22/h4-8H,1-3H3,(H,18,20)

Standard InChI Key:  KGADPECMURFCNQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.9360   -1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525   -2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   -3.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -3.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   -2.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729   -3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -4.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885   -3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1765   -2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -3.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -3.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5902   -2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974   -4.3303    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -4.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -3.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 13 20  1  0
 11 21  1  0
  3 22  1  0
M  CHG  2  16   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4099317

   N-(4-iodo-2,5-dimethylphenyl)-2-methyl-3-nitrobenzamide

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: 410.21

Molecular Weight (Monoisotopic): 410.0127

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 72.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: -1.97

References

1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH..  (2017)  Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms.,  27  (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063]

Source

Source(1):

• Scientific Literature