SID49679273

ID: ALA1526067

Chembl Id: CHEMBL1526067

PubChem CID: 4038769

Max Phase: Preclinical

Molecular Formula: C13H7N3O4

Molecular Weight: 269.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc([N+](=O)[O-])c2cc3ccccc3nc2c1

Standard InChI:  InChI=1S/C13H7N3O4/c17-15(18)9-6-12-10(13(7-9)16(19)20)5-8-3-1-2-4-11(8)14-12/h1-7H

Standard InChI Key:  KTLYTJKMYQFECQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1526067

   1,3-Dinitroacridine

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: 269.22

Molecular Weight (Monoisotopic): 269.0437

AlogP: 3.20

#Rotatable Bonds: 2

Polar Surface Area: 99.17

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.04

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.40

Np Likeness Score: -1.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays