(2E,2'E)-N,N'-(2,2'-disulfanediylbis(ethane-2,1-diyl))bis(3-(3-bromo-4,5-dimethoxyphenyl)-2-(hydroxyimino)propanamide)

ID: ALA2047697

PubChem CID: 57326409

Max Phase: Preclinical

Molecular Formula: C26H32Br2N4O8S2

Molecular Weight: 752.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2cc(Br)c(OC)c(OC)c2)=N/O)cc(Br)c1OC

Standard InChI:  InChI=1S/C26H32Br2N4O8S2/c1-37-21-13-15(9-17(27)23(21)39-3)11-19(31-35)25(33)29-5-7-41-42-8-6-30-26(34)20(32-36)12-16-10-18(28)24(40-4)22(14-16)38-2/h9-10,13-14,35-36H,5-8,11-12H2,1-4H3,(H,29,33)(H,30,34)/b31-19+,32-20+

Standard InChI Key:  LMPDIZUWUXQMQZ-GKTLAHRSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2047697

   (2E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

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: 752.50

Molecular Weight (Monoisotopic): 750.0028

AlogP: 4.31

#Rotatable Bonds: 17

Polar Surface Area: 160.30

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.28

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: 0.23

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