1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-chlorobenzoate nitrate

ID: ALA3247021

Chembl Id: CHEMBL3247021

PubChem CID: 12460771

Max Phase: Preclinical

Molecular Formula: C18H15Cl2N3O5

Molecular Weight: 361.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=[N+]([O-])O

Standard InChI:  InChI=1S/C18H14Cl2N2O2.HNO3/c19-15-5-1-13(2-6-15)17(11-22-10-9-21-12-22)24-18(23)14-3-7-16(20)8-4-14;2-1(3)4/h1-10,12,17H,11H2;(H,2,3,4)

Standard InChI Key:  HKYINHBNPFZYMO-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

Calculated Properties

Molecular Weight: 361.23

Molecular Weight (Monoisotopic): 360.0432

AlogP: 4.79

#Rotatable Bonds: 5

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.77

CX LogP: 4.88

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -0.87

References

1. Walker KA, Hirschfeld DR, Marx M..  (1978)  Antimycotic imidazoles. 2. Synthesis and antifungal properties of esters of 1-[2-hydroxy(mercapto)-2-phenylethyl]-1H-imidazoles.,  21  (12): [PMID:722748] [10.1021/jm00210a037]

Source

Source(1):

• Scientific Literature