ID: ALA3247046

Max Phase: Preclinical

Molecular Formula: C17H21Cl2N3O4S2

Molecular Weight: 403.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H20Cl2N2OS2.HNO3/c1-2-3-4-9-22-17(23)24-16(11-21-8-7-20-12-21)14-6-5-13(18)10-15(14)19;2-1(3)4/h5-8,10,12,16H,2-4,9,11H2,1H3;(H,2,3,4)

Standard InChI Key:  DIZBNZBUJQHJBN-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

Properties

Molecular Weight: 403.40

Molecular Weight (Monoisotopic): 402.0394

AlogP: 6.16

#Rotatable Bonds: 8

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.50

CX LogP: 6.57

CX LogD: 6.53

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -1.09

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