ID: ALA1722539

Max Phase: Preclinical

Molecular Formula: C18H15ClN2O6

Molecular Weight: 390.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl

Standard InChI:  InChI=1S/C18H15ClN2O6/c19-14-3-1-2-4-15(14)20-17(23)9-10-18(24)27-11-16(22)12-5-7-13(8-6-12)21(25)26/h1-8H,9-11H2,(H,20,23)

Standard InChI Key:  CGICKIRTBKQXKY-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

Properties

Molecular Weight: 390.78

Molecular Weight (Monoisotopic): 390.0619

AlogP: 3.39

#Rotatable Bonds: 8

Polar Surface Area: 115.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.59

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.32

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays