di(5-nitro-2-pyridyl) disulfide

ID: ALA120580

Chembl Id: CHEMBL120580

Cas Number: 2127-10-8

PubChem CID: 16474

Product Number: S38074

Max Phase: Preclinical

Molecular Formula: C10H6N4O4S2

Molecular Weight: 310.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-677436 | 2,2'-Dithiobis(5-nitropyridine)|2127-10-8|1,2-Bis(5-nitropyridin-2-yl)disulfane|DTNP|Bis(5-nitro-2-pyridyl) disulfide|Pyridine, 2,2'-dithiobis[5-nitro-|2,2'-Dithio-bis(5-nitropyridine)|5-nitro-2-[(5-nitropyridin-2-yl)disulfanyl]pyridine|5,5'-Dinitro-2,2'-dipyridyl disulfide|NSC677436|NSC-677436|PYRIDINE, 2,2'-DITHIOBIS(5-NITRO-|2,2'-Dithiobis[5-nitropyridine]|5,5'-Dinitro-2,2'-dithiodipyridine|EINECS 218-344-7|NSC 149336|BRN 0305413|AI3-62509|5,2'-dipyridyl disulfide|SCHEMBL25358|CHShow More⌵

Canonical SMILES:  O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cn2)nc1

Standard InChI:  InChI=1S/C10H6N4O4S2/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18/h1-6H

Standard InChI Key:  ROUFCTKIILEETD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA120580

   2,2'-Dithiobis(5-nitropyridine)

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: 310.32

Molecular Weight (Monoisotopic): 309.9830

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 112.06

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.04

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.47

Np Likeness Score: -0.95

References

1. Rice WG, Turpin JA, Schaeffer CA, Graham L, Clanton D, Buckheit RW, Zaharevitz D, Summers MF, Wallqvist A, Covell DG..  (1996)  Evaluation of selected chemotypes in coupled cellular and molecular target-based screens identifies novel HIV-1 zinc finger inhibitors.,  39  (19): [PMID:8809151] [10.1021/jm960375o]

2. Yoshida T, Inoue R, Morii T, Takahashi N, Yamamoto S, Hara Y, Tominaga M, Shimizu S, Sato Y, Mori Y..  (2006)  Nitric oxide activates TRP channels by cysteine S-nitrosylation.,  2  (11): [PMID:16998480] [10.1038/nchembio821]

Source

Source(1):

• Scientific Literature