1-[2-(2,4-Dichlorophenyl)-2-(ethoxythiocarbonylthio)-ethyl]imidazole Nitrate

ID: ALA3247041

Chembl Id: CHEMBL3247041

PubChem CID: 12460787

Max Phase: Preclinical

Molecular Formula: C14H15Cl2N3O4S2

Molecular Weight: 361.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=S)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O

Standard InChI:  InChI=1S/C14H14Cl2N2OS2.HNO3/c1-2-19-14(20)21-13(8-18-6-5-17-9-18)11-4-3-10(15)7-12(11)16;2-1(3)4/h3-7,9,13H,2,8H2,1H3;(H,2,3,4)

Standard InChI Key:  WCWUDDTZNBSXRG-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: 361.32

Molecular Weight (Monoisotopic): 359.9925

AlogP: 4.99

#Rotatable Bonds: 5

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.50

CX LogP: 5.16

CX LogD: 5.12

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -1.43

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