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

ID: ALA5089974

PubChem CID: 41673442

Max Phase: Preclinical

Molecular Formula: C11H10IN3O

Molecular Weight: 327.12

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Cn1ccnc1)Nc1ccc(I)cc1

Standard InChI:  InChI=1S/C11H10IN3O/c12-9-1-3-10(4-2-9)14-11(16)7-15-6-5-13-8-15/h1-6,8H,7H2,(H,14,16)

Standard InChI Key:  ZSRNULYVXWKHJI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   25.1637   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8714   -2.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4560   -2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7483   -2.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4560   -1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6201   -2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1669   -2.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7583   -1.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9590   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0406   -2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3347   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6261   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6287   -2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3361   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9178   -1.0937    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
 13 16  1  0
M  END

Alternative Forms

Associated Targets(non-human)

Hmox2 Heme oxygenase 2 (264 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hmox1 Heme oxygenase 1 (289 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 327.12Molecular Weight (Monoisotopic): 326.9869AlogP: 2.13#Rotatable Bonds: 3
Polar Surface Area: 46.92Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.29CX Basic pKa: 6.72CX LogP: 1.92CX LogD: 1.86
Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.88Np Likeness Score: -2.61

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