SID51087902

ID: ALA1478237

Chembl Id: CHEMBL1478237

PubChem CID: 6054676

Max Phase: Preclinical

Molecular Formula: C14H11NO4

Molecular Weight: 257.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)c1

Standard InChI:  InChI=1S/C14H11NO4/c1-10-3-2-4-11(9-10)5-6-12(16)13-7-8-14(19-13)15(17)18/h2-9H,1H3/b6-5+

Standard InChI Key:  AWMRZIZNWUQMIM-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA1478237

   (E)-3-(3-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.25

Molecular Weight (Monoisotopic): 257.0688

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 73.35

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.36

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays