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

ID: ALA2047708

PubChem CID: 57326405

Max Phase: Preclinical

Molecular Formula: C24H28I2N4O6S2

Molecular Weight: 786.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(OC)c(I)c2)=N/O)cc1I

Standard InChI:  InChI=1S/C24H28I2N4O6S2/c1-35-21-5-3-15(11-17(21)25)13-19(29-33)23(31)27-7-9-37-38-10-8-28-24(32)20(30-34)14-16-4-6-22(36-2)18(26)12-16/h3-6,11-12,33-34H,7-10,13-14H2,1-2H3,(H,27,31)(H,28,32)/b29-19+,30-20+

Standard InChI Key:  WIQMYSHFYNPJNN-CZYCKNNWSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2047708

   (2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(3-iodo-4-methoxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-iodo-4-methoxyphenyl)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: 786.45

Molecular Weight (Monoisotopic): 785.9540

AlogP: 3.97

#Rotatable Bonds: 15

Polar Surface Area: 141.84

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.33

CX Basic pKa: ┄

CX LogP: 4.69

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.05

Np Likeness Score: 0.06

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