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

ID: ALA3234735

Chembl Id: CHEMBL3234735

PubChem CID: 90670498

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N4O6

Molecular Weight: 418.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)c(Cl)c1.O=[N+]([O-])O

Standard InChI:  InChI=1S/C20H17Cl2N3O3.HNO3/c21-14-5-6-19(16(22)11-14)26-9-10-28-24-20-15-3-1-2-4-18(15)27-12-17(20)25-8-7-23-13-25;2-1(3)4/h1-8,11,13,17H,9-10,12H2;(H,2,3,4)/b24-20+;

Standard InChI Key:  OWIKRKSPIAIIFY-UUTNPJQJSA-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: 418.28

Molecular Weight (Monoisotopic): 417.0647

AlogP: 4.62

#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: 4.43

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.03

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