(E)-2-(2-(2,4-dichlorostyryl)-5-nitro-1H-imidazol-1-yl)ethyl 2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylate

ID: ALA5267576

Chembl Id: CHEMBL5267576

Max Phase: Preclinical

Molecular Formula: C22H17Cl2N3O6

Molecular Weight: 490.30

Names and Identifiers

Canonical SMILES:  O=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C22H17Cl2N3O6/c23-16-4-1-14(17(24)12-16)3-6-20-25-13-21(27(29)30)26(20)7-8-33-22(28)15-2-5-18-19(11-15)32-10-9-31-18/h1-6,11-13H,7-10H2/b6-3+

Standard InChI Key:  XYLJRJCSCDRLIJ-ZZXKWVIFSA-N

Alternative Forms

1. Parent:

   

   ALA5267576

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.30

Molecular Weight (Monoisotopic): 489.0494

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 105.72

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.31

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.30

References

1. Bolchi C, Bavo F, Appiani R, Roda G, Pallavicini M..  (2020)  1,4-Benzodioxane, an evergreen, versatile scaffold in medicinal chemistry: A review of its recent applications in drug design.,  200  [PMID:32502862] [10.1016/j.ejmech.2020.112419]

Source

Source(1):

• Scientific Literature