N,N'-(pyridine-2,6-diylbis(methylene))bis(2-((2-nitrophenyl)disulfaneyl)ethan-1-amine)

ID: ALA4450807

Chembl Id: CHEMBL4450807

PubChem CID: 155522025

Max Phase: Preclinical

Molecular Formula: C23H25N5O4S4

Molecular Weight: 563.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1SSCCNCc1cccc(CNCCSSc2ccccc2[N+](=O)[O-])n1

Standard InChI:  InChI=1S/C23H25N5O4S4/c29-27(30)20-8-1-3-10-22(20)35-33-14-12-24-16-18-6-5-7-19(26-18)17-25-13-15-34-36-23-11-4-2-9-21(23)28(31)32/h1-11,24-25H,12-17H2

Standard InChI Key:  YJWZTFZJQQHQBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450807

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 563.75

Molecular Weight (Monoisotopic): 563.0789

AlogP: 5.96

#Rotatable Bonds: 16

Polar Surface Area: 123.23

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.28

CX LogP: 4.99

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.09

Np Likeness Score: -0.77

References

1. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M..  (2019)  Minimum structural requirements for inhibitors of the zinc finger protein TRAF6.,  29  (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050]

Source

Source(1):

• Scientific Literature