ID: ALA157485

Max Phase: Preclinical

Molecular Formula: C26H26N4O4S2

Molecular Weight: 522.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(/N=C(\S)Nc2ccc(/N=C(\S)Nc3ccc(C(=O)OCC)cc3)cc2)cc1

Standard InChI:  InChI=1S/C26H26N4O4S2/c1-3-33-23(31)17-5-9-19(10-6-17)27-25(35)29-21-13-15-22(16-14-21)30-26(36)28-20-11-7-18(8-12-20)24(32)34-4-2/h5-16H,3-4H2,1-2H3,(H2,27,29,35)(H2,28,30,36)

Standard InChI Key:  DWHRFGMWSWVZGN-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: 522.65

Molecular Weight (Monoisotopic): 522.1395

AlogP: 6.10

#Rotatable Bonds: 8

Polar Surface Area: 101.38

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.49

CX Basic pKa: 14.95

CX LogP: 8.75

CX LogD: 8.06

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: -0.67

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