ID: ALA3937082

Max Phase: Preclinical

Molecular Formula: C16H13NO4

Molecular Weight: 283.28

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCc1ccccc1

Standard InChI:  InChI=1S/C16H13NO4/c18-16(21-12-14-4-2-1-3-5-14)11-8-13-6-9-15(10-7-13)17(19)20/h1-11H,12H2/b11-8+

Standard InChI Key:  BNENQSLQCVUFQE-DHZHZOJOSA-N

Associated Targets(non-human)

Protein-glutamine gamma-glutamyltransferase 2 55 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

Properties

Molecular Weight: 283.28Molecular Weight (Monoisotopic): 283.0845AlogP: 3.35#Rotatable Bonds: 5
Polar Surface Area: 69.44Molecular Species: HBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.18CX LogD: 4.18
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.36Np Likeness Score: -0.49

References

1.  (2015)  Cinnamoyl inhibitors of transglutaminase, 

Source

Source(1):