4-(iodobenzyl)hydroxylamine hydrochloride

ID: ALA3763688

Chembl Id: CHEMBL3763688

PubChem CID: 127038222

Max Phase: Preclinical

Molecular Formula: C7H9ClINO

Molecular Weight: 249.05

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.NOCc1ccc(I)cc1

Standard InChI:  InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H

Standard InChI Key:  QKTGWFUBZHRJRK-UHFFFAOYSA-N

Associated Targets(Human)

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CAT Tbio Catalase (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 249.05Molecular Weight (Monoisotopic): 248.9651AlogP: 1.68#Rotatable Bonds: 2
Polar Surface Area: 35.25Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.02CX LogP: 2.29CX LogD: 2.29
Aromatic Rings: 1Heavy Atoms: 10QED Weighted: 0.64Np Likeness Score: -0.94

References

1. Malachowski WP, Winters M, DuHadaway JB, Lewis-Ballester A, Badir S, Wai J, Rahman M, Sheikh E, LaLonde JM, Yeh SR, Prendergast GC, Muller AJ..  (2016)  O-alkylhydroxylamines as rationally-designed mechanism-based inhibitors of indoleamine 2,3-dioxygenase-1.,  108  [PMID:26717206] [10.1016/j.ejmech.2015.12.028]

Source