4-chlorophenyl 1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl carbonate oxalate

ID: ALA3247035

Chembl Id: CHEMBL3247035

PubChem CID: 12460779

Max Phase: Preclinical

Molecular Formula: C20H16Cl2N2O7

Molecular Weight: 377.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(=O)O.O=C(Oc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H14Cl2N2O3.C2H2O4/c19-14-3-1-13(2-4-14)17(11-22-10-9-21-12-22)25-18(23)24-16-7-5-15(20)6-8-16;3-1(4)2(5)6/h1-10,12,17H,11H2;(H,3,4)(H,5,6)

Standard InChI Key:  UIRIBHGJIFVJTF-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: 377.23

Molecular Weight (Monoisotopic): 376.0381

AlogP: 5.15

#Rotatable Bonds: 5

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.48

CX LogP: 5.10

CX LogD: 5.06

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -0.78

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