ID: ALA158799

Max Phase: Preclinical

Molecular Formula: C24H22N4O6S2

Molecular Weight: 526.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)OC)c(O)c3)c2)cc1O

Standard InChI:  InChI=1S/C24H22N4O6S2/c1-33-21(31)17-8-6-15(11-19(17)29)27-23(35)25-13-4-3-5-14(10-13)26-24(36)28-16-7-9-18(20(30)12-16)22(32)34-2/h3-12,29-30H,1-2H3,(H2,25,27,35)(H2,26,28,36)

Standard InChI Key:  PBRSQKSHODBQHQ-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: 526.60

Molecular Weight (Monoisotopic): 526.0981

AlogP: 4.73

#Rotatable Bonds: 6

Polar Surface Area: 141.84

Molecular Species: ZWITTERION

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -0.59

CX Basic pKa: 13.71

CX LogP: 8.58

CX LogD: 7.89

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: -0.62

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