bis(diethoxyphosphoryl)N1,N4-bis[(4-methoxyphenyl)methyleneamino]piperazine-1,4-dicarboximidothioate

ID: ALA2252358

PubChem CID: 76333637

Max Phase: Preclinical

Molecular Formula: C30H44N6O8P2S2

Molecular Weight: 742.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)S/C(=N/N=C/c1ccc(OC)cc1)N1CCN(/C(=N\N=C\c2ccc(OC)cc2)SP(=O)(OCC)OCC)CC1

Standard InChI:  InChI=1S/C30H44N6O8P2S2/c1-7-41-45(37,42-8-2)47-29(33-31-23-25-11-15-27(39-5)16-12-25)35-19-21-36(22-20-35)30(48-46(38,43-9-3)44-10-4)34-32-24-26-13-17-28(40-6)18-14-26/h11-18,23-24H,7-10,19-22H2,1-6H3/b31-23+,32-24+,33-29+,34-30+

Standard InChI Key:  PAEZEAOWSIVMPZ-DQYLKABQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2252358

   bis(diethoxyphosphoryl) (1E,4E)-1-N,4-N-bis[(E)-(4-methoxyphenyl)methylideneamino]piperazine-1,4-dicarboximidothioate

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: 742.80

Molecular Weight (Monoisotopic): 742.2137

AlogP: 7.23

#Rotatable Bonds: 16

Polar Surface Area: 145.44

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 1.09

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.38

References

1. Chandra R, Pandey OP, Sengupta SK..  (2005)  Organophosphorus derivatives containing piperazine dithiosemicarbazones as chemotherapeutants against fungal pathogens of sugarcane.,  53  (6): [PMID:15769154] [10.1021/jf040134m]

Source

Source(1):

• Scientific Literature