SID49645444

ID: ALA1333659

Chembl Id: CHEMBL1333659

PubChem CID: 135501359

Max Phase: Preclinical

Molecular Formula: C12H9N3O6

Molecular Weight: 291.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1c(O)nc(/C=C\c2ccc(O)c(O)c2)nc1O

Standard InChI:  InChI=1S/C12H9N3O6/c16-7-3-1-6(5-8(7)17)2-4-9-13-11(18)10(15(20)21)12(19)14-9/h1-5,16-17H,(H2,13,14,18,19)/b4-2-

Standard InChI Key:  MLSWHGPRFDEWHW-RQOWECAXSA-N

Alternative Forms

1. Parent:

   

   ALA1333659

   ---

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: 291.22

Molecular Weight (Monoisotopic): 291.0491

AlogP: 1.38

#Rotatable Bonds: 3

Polar Surface Area: 149.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: -0.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays