SID26670839

ID: ALA1310353

Chembl Id: CHEMBL1310353

PubChem CID: 1909604

Max Phase: Preclinical

Molecular Formula: C10H7N3O6

Molecular Weight: 265.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O

Standard InChI:  InChI=1S/C10H7N3O6/c1-12-9(15)6(8(14)11-10(12)16)4-5-2-3-7(19-5)13(17)18/h2-4H,1H3,(H,11,14,16)/b6-4-

Standard InChI Key:  JDXMQMFUMIPHFW-XQRVVYSFSA-N

Alternative Forms

1. Parent:

   

   ALA1310353

   1-Methyl-5-[1-(5-nitro-furan-2-yl)-meth-(Z)-ylidene]-pyrimidine-2,4,6-trione

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: 265.18

Molecular Weight (Monoisotopic): 265.0335

AlogP: 0.28

#Rotatable Bonds: 2

Polar Surface Area: 122.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.08

CX Basic pKa: ┄

CX LogP: 0.10

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays