ID: ALA160315

Max Phase: Preclinical

Molecular Formula: C26H26N4O6S2

Molecular Weight: 554.65

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H26N4O6S2/c1-3-35-23(33)19-11-9-17(13-21(19)31)29-25(37)27-15-5-7-16(8-6-15)28-26(38)30-18-10-12-20(22(32)14-18)24(34)36-4-2/h5-14,31-32H,3-4H2,1-2H3,(H2,27,29,37)(H2,28,30,38)

Standard InChI Key:  BBDTZWJCLCJOJN-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: 554.65

Molecular Weight (Monoisotopic): 554.1294

AlogP: 5.51

#Rotatable Bonds: 8

Polar Surface Area: 141.84

Molecular Species: ZWITTERION

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.54

CX Basic pKa: 14.90

CX LogP: 9.27

CX LogD: 8.55

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.09

Np Likeness Score: -0.64

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