ID: ALA158964

Max Phase: Preclinical

Molecular Formula: C22H18N4O6S2

Molecular Weight: 498.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(/N=C(\S)Nc2ccc(/N=C(/S)Nc3ccc(C(=O)O)c(O)c3)cc2)cc1O

Standard InChI:  InChI=1S/C22H18N4O6S2/c27-17-9-13(5-7-15(17)19(29)30)25-21(33)23-11-1-2-12(4-3-11)24-22(34)26-14-6-8-16(20(31)32)18(28)10-14/h1-10,27-28H,(H,29,30)(H,31,32)(H2,23,25,33)(H2,24,26,34)

Standard InChI Key:  WQCZGNUNAAZJHD-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: 498.54

Molecular Weight (Monoisotopic): 498.0668

AlogP: 4.55

#Rotatable Bonds: 6

Polar Surface Area: 163.84

Molecular Species: ZWITTERION

HBA: 6

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -0.54

CX Basic pKa: 15.00

CX LogP: 5.14

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.14

Np Likeness Score: -0.60

References

1. Phuong T, Khac-Minh T, Van Ha NT, Ngoc Phuong HT..  (2004)  Synthesis and antifungal activities of phenylenedithioureas.,  14  (3): [PMID:14741262] [10.1016/j.bmcl.2003.11.044]

Source

Source(1):

• Scientific Literature