SID49647052

ID: ALA1497838

Chembl Id: CHEMBL1497838

PubChem CID: 10860295

Max Phase: Preclinical

Molecular Formula: C14H14ClN3O4

Molecular Weight: 224.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc2nc3ccccc3[n+](C)c2c1.[O-][Cl+3]([O-])([O-])[O-]

Standard InChI:  InChI=1S/C14H13N3.ClHO4/c1-15-10-7-8-12-14(9-10)17(2)13-6-4-3-5-11(13)16-12;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)

Standard InChI Key:  CGKNQKTUUZILFY-UHFFFAOYSA-N

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: 224.29

Molecular Weight (Monoisotopic): 224.1182

AlogP: 2.25

#Rotatable Bonds: 1

Polar Surface Area: 28.80

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.53

CX LogP: -2.12

CX LogD: -2.12

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.51

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays