SID24790713

ID: ALA1363719

Chembl Id: CHEMBL1363719

PubChem CID: 1363391

Max Phase: Preclinical

Molecular Formula: C19H15N3O7

Molecular Weight: 397.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC

Standard InChI:  InChI=1S/C19H15N3O7/c1-28-15-9-11(14(22(26)27)10-16(15)29-2)8-13-17(23)20-19(25)21(18(13)24)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,23,25)/b13-8+

Standard InChI Key:  NSFNNUVCCRPNIM-MDWZMJQESA-N

Alternative Forms

1. Parent:

   

   ALA1363719

   5-(4,5-dimethoxy-2-nitrobenzylidene)-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

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: 397.34

Molecular Weight (Monoisotopic): 397.0910

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 128.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.56

CX Basic pKa: ┄

CX LogP: 2.29

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays