ID: ALA1968278

Max Phase: Preclinical

Molecular Formula: C18H16ClN3O6

Molecular Weight: 405.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C(/C=N/OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C18H16ClN3O6/c1-27-18(24)16(21-17(23)13-3-2-4-14(19)9-13)10-20-28-11-12-5-7-15(8-6-12)22(25)26/h2-10,16H,11H2,1H3,(H,21,23)/b20-10+

Standard InChI Key:  NCOBZTIUAMFQRW-KEBDBYFISA-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: 405.79

Molecular Weight (Monoisotopic): 405.0728

AlogP: 2.72

#Rotatable Bonds: 8

Polar Surface Area: 120.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.53

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: -1.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays