(2E,2'E)-N,N'-(2,2'-Disulfanediylbis(ethane-2,1-diyl))bis(2-(hydroxyimino)-3-(4-(methylthio)phenyl)propanamide)

ID: ALA2047707

PubChem CID: 57326323

Max Phase: Preclinical

Molecular Formula: C24H30N4O4S4

Molecular Weight: 566.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(SC)cc2)=N/O)cc1

Standard InChI:  InChI=1S/C24H30N4O4S4/c1-33-19-7-3-17(4-8-19)15-21(27-31)23(29)25-11-13-35-36-14-12-26-24(30)22(28-32)16-18-5-9-20(34-2)10-6-18/h3-10,31-32H,11-16H2,1-2H3,(H,25,29)(H,26,30)/b27-21+,28-22+

Standard InChI Key:  CDGYDTXJJZKBJS-GPAWKIAZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2047707

   (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylsulfanylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylsulfanylphenyl)propanamide

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: 566.80

Molecular Weight (Monoisotopic): 566.1150

AlogP: 4.19

#Rotatable Bonds: 15

Polar Surface Area: 123.38

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.84

CX Basic pKa: ┄

CX LogP: 4.41

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.06

Np Likeness Score: -0.07

References

1. Baud MG, Leiser T, Haus P, Samlal S, Wong AC, Wood RJ, Petrucci V, Gunaratnam M, Hughes SM, Buluwela L, Turlais F, Neidle S, Meyer-Almes FJ, White AJ, Fuchter MJ..  (2012)  Defining the mechanism of action and enzymatic selectivity of psammaplin A against its epigenetic targets.,  55  (4): [PMID:22280363] [10.1021/jm2016182]

Source

Source(1):

• Scientific Literature