SID49667232

ID: ALA3199020

Chembl Id: CHEMBL3199020

PubChem CID: 135473369

Max Phase: Preclinical

Molecular Formula: C13H12N4O4

Molecular Weight: 288.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O

Standard InChI:  InChI=1S/C13H12N4O4/c1-21-11-4-2-3-9(13(11)18)7-15-16-12-6-5-10(8-14-12)17(19)20/h2-8,18H,1H3,(H,14,16)/b15-7+

Standard InChI Key:  XPQRYAAEEVHBLQ-VIZOYTHASA-N

Alternative Forms

1. Parent:

   

   ALA3199020

   ---

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: 288.26

Molecular Weight (Monoisotopic): 288.0859

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 109.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.07

CX Basic pKa: 3.24

CX LogP: 2.66

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays