(+/-)-(E)-2,3-Dihydro-3-(1H-imidazol-1-yl)-4H-1-benzopyran-4-one O-[2-(4-chloro phenoxy)ethyl]oxime nitrate

ID: ALA3234731

Chembl Id: CHEMBL3234731

PubChem CID: 90670495

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O6

Molecular Weight: 383.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)cc1.O=[N+]([O-])O

Standard InChI:  InChI=1S/C20H18ClN3O3.HNO3/c21-15-5-7-16(8-6-15)25-11-12-27-23-20-17-3-1-2-4-19(17)26-13-18(20)24-10-9-22-14-24;2-1(3)4/h1-10,14,18H,11-13H2;(H,2,3,4)/b23-20+;

Standard InChI Key:  HUVHKJNFUDYJHG-NMSJBYGBSA-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: 383.84

Molecular Weight (Monoisotopic): 383.1037

AlogP: 3.97

#Rotatable Bonds: 6

Polar Surface Area: 57.87

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.69

CX LogP: 3.83

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.94

References

1. Babazadeh-Qazijahani M, Badali H, Irannejad H, Afsarian MH, Emami S..  (2014)  Imidazolylchromanones containing non-benzylic oxime ethers: synthesis and molecular modeling study of new azole antifungals selective against Cryptococcus gattii.,  76  [PMID:24583607] [10.1016/j.ejmech.2014.02.019]

Source

Source(1):

• Scientific Literature