ID: ALA158211

Max Phase: Preclinical

Molecular Formula: C22H18N4O4S2

Molecular Weight: 466.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)O)cc3)c2)cc1

Standard InChI:  InChI=1S/C22H18N4O4S2/c27-19(28)13-4-8-15(9-5-13)23-21(31)25-17-2-1-3-18(12-17)26-22(32)24-16-10-6-14(7-11-16)20(29)30/h1-12H,(H,27,28)(H,29,30)(H2,23,25,31)(H2,24,26,32)

Standard InChI Key:  JZQBYEVSORHVJB-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: 466.54

Molecular Weight (Monoisotopic): 466.0769

AlogP: 5.14

#Rotatable Bonds: 6

Polar Surface Area: 123.38

Molecular Species: ZWITTERION

HBA: 4

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -0.56

CX Basic pKa: 13.97

CX LogP: 4.94

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -0.87

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