1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-nitrobenzoate oxalate

ID: ALA3247014

Chembl Id: CHEMBL3247014

PubChem CID: 12460757

Max Phase: Preclinical

Molecular Formula: C20H15Cl2N3O8

Molecular Weight: 406.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(=O)O.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C18H13Cl2N3O4.C2H2O4/c19-13-3-6-15(16(20)9-13)17(10-22-8-7-21-11-22)27-18(24)12-1-4-14(5-2-12)23(25)26;3-1(4)2(5)6/h1-9,11,17H,10H2;(H,3,4)(H,5,6)

Standard InChI Key:  XHIUQUWGQDDWTH-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: 406.23

Molecular Weight (Monoisotopic): 405.0283

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 87.26

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.77

CX LogP: 4.82

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.24

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