Phenylenedithiourea derivative

ID: ALA347457

PubChem CID: 136191472

Max Phase: Preclinical

Molecular Formula: C34H30N8O4S2

Molecular Weight: 678.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NNc1ccccc1)c1ccc(/N=C(\S)Nc2ccc(/N=C(/S)Nc3ccc(C(=O)NNc4ccccc4)c(O)c3)cc2)cc1O

Standard InChI:  InChI=1S/C34H30N8O4S2/c43-29-19-25(15-17-27(29)31(45)41-39-23-7-3-1-4-8-23)37-33(47)35-21-11-13-22(14-12-21)36-34(48)38-26-16-18-28(30(44)20-26)32(46)42-40-24-9-5-2-6-10-24/h1-20,39-40,43-44H,(H,41,45)(H,42,46)(H2,35,37,47)(H2,36,38,48)

Standard InChI Key:  VJCFTBIHLYZZIG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  2 14  2  0
  3 18  2  0
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  6  1  1  0
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 22 16  1  0
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 25  6  2  0
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 32  8  1  0
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 37 36  2  0
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 21 11  2  0
 48 44  2  0
 37 27  1  0
  2  7  1  0
 47 46  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA347457

   ---

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: 678.80

Molecular Weight (Monoisotopic): 678.1831

AlogP: 6.67

#Rotatable Bonds: 10

Polar Surface Area: 171.50

Molecular Species: ZWITTERION

HBA: 8

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -0.51

CX Basic pKa: 15.04

CX LogP: 10.57

CX LogD: 9.57

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.03

Np Likeness Score: -0.84

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