N-(3-iodophenyl)-3-oxododecanamide

ID: ALA5268907

Max Phase: Preclinical

Molecular Formula: C18H26INO2

Molecular Weight: 415.31

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)Nc1cccc(I)c1

Standard InChI:  InChI=1S/C18H26INO2/c1-2-3-4-5-6-7-8-12-17(21)14-18(22)20-16-11-9-10-15(19)13-16/h9-11,13H,2-8,12,14H2,1H3,(H,20,22)

Standard InChI Key:  UHJWWGHDYQWNHG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1446    0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.8264    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15  2  1  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 18 19  1  0
 20 18  1  0
 21 20  2  0
 22 21  1  0
 16 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5268907

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 415.31

Molecular Weight (Monoisotopic): 415.1008

AlogP: 5.33

#Rotatable Bonds: 11

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa: ┄

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.30

Np Likeness Score: -0.67

References

1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source

Source(1):

• Scientific Literature