2,2'-Dithiodipyridine

Details

• Internal ID: 467d7376-eeb9-4536-804c-430a973376ad
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 2-(pyridin-2-yldisulfanyl)pyridine
• SMILES (Canonical): C1=CC=NC(=C1)SSC2=CC=CC=N2
• SMILES (Isomeric): C1=CC=NC(=C1)SSC2=CC=CC=N2
• InChI: InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H
• InChI Key: HAXFWIACAGNFHA-UHFFFAOYSA-N
• Popularity: 827 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂S₂
• Molecular Weight: 220.30 g/mol
• Exact Mass: 220.01289061 g/mol
• Topological Polar Surface Area (TPSA): 76.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 2,2'-Dipyridyl disulfide
• 2127-03-9
• 1,2-di(pyridin-2-yl)disulfane
• Aldrithiol-2
• 2-(pyridin-2-yldisulfanyl)pyridine
• Aldrithiol 2
• 2,2'-Dipyridyldisulfide
• 2-Dipyridyl disulfide
• 2-Pyridinyl disulfide
• Bis(2-pyridyl) disulfide
• Pyridine, 2,2'-dithiobis-
• 2,2'-Dithiopyridine
• 2-(2-pyridyldisulfanyl)pyridine
• 2PDS
• 2,2'-pyridine disulfide
• Bis(2-pyridinyl) disulfide
• Bis(pyridin-2-yl) disulfide
• 2-Pyridyl disulfide
• OPSS
• 2,2-Dithiodipyridine"
• Di-2-Pyridyl disulfide
• bis(2-pyridyl)disulfide
• 2,2'-Dithiobispyridine
• NSC-677438
• 2,2'-Dithiobis(pyridine)
• di(pyridin-2-yl) disulfide
• L6X912UPBU
• Pyridine, 2,2'-dithiodi-
• MLS001143364
• 2-Pyridin-2-yldisulfanylpyridine
• 2,2 inverted exclamation marka-Dipyridyl disulfide
• NSC 94055
• NSC-94055
• NSC677438
• NSC 677438
• SMR000473199
• Pyridine, dithiobis-
• Di-2-pyridinyl disulfide; Di-2-pyridyl disulfide; NSC 677438; NSC 94055
• orthopyridyl disulfide
• Di(2-Pyridyl) disulfide
• 2,2'-Dipyridyldisulphide
• MFCD00006287
• aldrithiol
• 2,2'-disulfanediyldipyridine
• dithiodipyridine
• pyridyldisulfide
• pyridyl disulfide
• dipyridyldisulfide
• Aldrithol-2
• C10H8N2S2
• AldrithiolTM-2
• 2-pyridyldisulfide
• dipyridyl disulfide
• dipyridyl disulphide
• 2-pyridyl-disulfide
• Aldrithiol(TM)-2
• di(2-pyridyl)disulfide
• Pyridine,2'-dithiodi-
• 2,2'-Diithiodipyridine
• Pyridine,2'-dithiobis-
• 2,2'-Dithiodipyridine?
• 2,2'-dithiobis-pyridine
• OPSSOrthopyridyl disulfide
• 2,2'-dipyridyl-disulfide
• 2.2'-dipyridyl disulfide
• di(pyridin-2-yl)disulfide
• UNII-L6X912UPBU
• 2-,2'-dipyridyl disulfide
• 2,2'-Dipyridinyl disulfide
• NCIOpen2_006257
• SCHEMBL21174
• Aldrithiol(TM)-2, 98%
• cid_65093
• 2,2'-Dithiodipyridine, powder
• CHEMBL118678
• 1,2-Di(pyridin-2-yl)disulfide
• BDBM60840
• HAXFWIACAGNFHA-UHFFFAOYSA-
• 1,2-bis(pyridin-2-yl)disulfane
• 1,2-di(pyridine-2-yl)disulfane
• DTXSID70175517
• CHEBI:143170
• 2-(2-Pyridinyldisulfanyl)pyridine
• HMS2805F21
• AMY23184
• HY-Y1666
• NSC94055
• EINECS 218-343-1
• 2-(2-Pyridinyldisulfanyl)pyridine #
• AKOS002248740
• AC-4591
• CS-W008788
• 2-(2-(pyridin-2-yl)disulfanyl)pyridine
• AS-13979
• BP-20233
• BP-23823
• 2,2'-Dithiodipyridine, >=99.0% (GC)
• D1114
• FT-0609299
• A26592
• EN300-172822
• Q-101297
• Q4596740
• 2-(2-Pyridinyldisulfanyl)pyridine;2,2'-Dipyridinyl disulfide
• InChI=1/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.6793	67.93%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6541	65.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9763	97.63%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7403	74.03%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.9799	97.99%
CYP3A4 substrate	-	0.7545	75.45%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7869	78.69%
CYP3A4 inhibition	-	0.6424	64.24%
CYP2C9 inhibition	+	0.8471	84.71%
CYP2C19 inhibition	+	0.9140	91.40%
CYP2D6 inhibition	-	0.7213	72.13%
CYP1A2 inhibition	+	0.9341	93.41%
CYP2C8 inhibition	-	0.7080	70.80%
CYP inhibitory promiscuity	+	0.8961	89.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7815	78.15%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.9227	92.27%
Eye irritation	+	0.9801	98.01%
Skin irritation	+	0.7092	70.92%
Skin corrosion	-	0.8644	86.44%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7038	70.38%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.8824	88.24%
skin sensitisation	-	0.7693	76.93%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6197	61.97%
Acute Oral Toxicity (c)	III	0.5940	59.40%
Estrogen receptor binding	+	0.7946	79.46%
Androgen receptor binding	-	0.6900	69.00%
Thyroid receptor binding	-	0.5425	54.25%
Glucocorticoid receptor binding	-	0.5519	55.19%
Aromatase binding	+	0.8040	80.40%
PPAR gamma	+	0.7717	77.17%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8115	81.15%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL6032	Q96KQ7	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	650 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.10%	94.62%
CHEMBL2039	P27338	Monoamine oxidase B	87.39%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.61%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	80.43%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.15%	94.08%

Plants that contains it

• Allium stipitatum

Cross-Links

• PubChem: 65093
• LOTUS: LTS0054582
• wikiData: Q4596740