ID: ALA159057

Max Phase: Preclinical

Molecular Formula: C24H22N4O4S2

Molecular Weight: 494.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H22N4O4S2/c1-31-21(29)15-3-7-17(8-4-15)25-23(33)27-19-11-13-20(14-12-19)28-24(34)26-18-9-5-16(6-10-18)22(30)32-2/h3-14H,1-2H3,(H2,25,27,33)(H2,26,28,34)

Standard InChI Key:  PBDOSLCTGMCIND-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: 494.60

Molecular Weight (Monoisotopic): 494.1082

AlogP: 5.32

#Rotatable Bonds: 6

Polar Surface Area: 101.38

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -0.46

CX Basic pKa: 14.95

CX LogP: 8.03

CX LogD: 7.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.16

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