Phenylenedithiourea derivative

ID: ALA346824

PubChem CID: 44373071

Max Phase: Preclinical

Molecular Formula: C34H30N8O2S2

Molecular Weight: 646.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NNc1ccccc1)c1ccc(NC(=S)Nc2ccc(NC(=S)Nc3ccc(C(=O)NNc4ccccc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C34H30N8O2S2/c43-31(41-39-29-7-3-1-4-8-29)23-11-15-25(16-12-23)35-33(45)37-27-19-21-28(22-20-27)38-34(46)36-26-17-13-24(14-18-26)32(44)42-40-30-9-5-2-6-10-30/h1-22,39-40H,(H,41,43)(H,42,44)(H2,35,37,45)(H2,36,38,46)

Standard InChI Key:  MJAJTWQHNXTRQN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA346824

   1-[4-(Anilinocarbamoyl)phenyl]-3-[4-[[4-(anilinocarbamoyl)phenyl]carbamothioylamino]phenyl]thiourea

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

Calculated Properties

Molecular Weight: 646.80

Molecular Weight (Monoisotopic): 646.1933

AlogP: 6.82

#Rotatable Bonds: 10

Polar Surface Area: 130.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: 7.95

CX LogD: 7.95

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.06

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