2-(1H-Imidazol-1-yl)-N-(4-iodophenyl)-N-methylacetamide

ID: ALA5091180

PubChem CID: 166635435

Max Phase: Preclinical

Molecular Formula: C12H12IN3O

Molecular Weight: 341.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)Cn1ccnc1)c1ccc(I)cc1

Standard InChI:  InChI=1S/C12H12IN3O/c1-15(11-4-2-10(13)3-5-11)12(17)8-16-7-6-14-9-16/h2-7,9H,8H2,1H3

Standard InChI Key:  XWFWHSUXFISBEG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6968   -6.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -5.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -6.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -4.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -4.6148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -4.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -4.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -6.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -6.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -4.3707    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  4 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
  4 16  1  0
 13 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5091180

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.15

Molecular Weight (Monoisotopic): 341.0025

AlogP: 2.15

#Rotatable Bonds: 3

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.72

CX LogP: 1.78

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -2.37

References

1. Fallica AN, Sorrenti V, D'Amico AG, Salerno L, Romeo G, Intagliata S, Consoli V, Floresta G, Rescifina A, D'Agata V, Vanella L, Pittalà V..  (2021)  Discovery of Novel Acetamide-Based Heme Oxygenase-1 Inhibitors with Potent In Vitro Antiproliferative Activity.,  64  (18.0): [PMID:34472337] [10.1021/acs.jmedchem.1c00633]

Source

Source(1):

• Scientific Literature