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

ID: ALA2252356

PubChem CID: 76333636

Max Phase: Preclinical

Molecular Formula: C28H40N6O6P2S2

Molecular Weight: 682.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)S/C(=N/N=C/c1ccccc1)N1CCN(/C(=N\N=C\c2ccccc2)SP(=O)(OCC)OCC)CC1

Standard InChI:  InChI=1S/C28H40N6O6P2S2/c1-5-37-41(35,38-6-2)43-27(31-29-23-25-15-11-9-12-16-25)33-19-21-34(22-20-33)28(44-42(36,39-7-3)40-8-4)32-30-24-26-17-13-10-14-18-26/h9-18,23-24H,5-8,19-22H2,1-4H3/b29-23+,30-24+,31-27+,32-28+

Standard InChI Key:  WTQWIADFIILEBW-JKOZQQTKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2252356

   bis(diethoxyphosphoryl) (1E,4E)-1-N,4-N-bis[(E)-benzylideneamino]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: 682.75

Molecular Weight (Monoisotopic): 682.1926

AlogP: 7.21

#Rotatable Bonds: 14

Polar Surface Area: 126.98

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 1.09

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.09

Np Likeness Score: -0.41

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