Nadide (JAN/USAN/INN)

Details

• Internal ID: 3953b089-6d8b-41d9-ba47-754d2aac2f00
• Taxonomy: Nucleosides, nucleotides, and analogues > (5->5)-dinucleotides
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChI Key: BAWFJGJZGIEFAR-NNYOXOHSSA-O
• Popularity: 31,640 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈N₇O₁₄P₂+
• Molecular Weight: 664.40 g/mol
• Exact Mass: 664.11694759 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: -5.90
• Atomic LogP (AlogP): -3.02
• H-Bond Acceptor: 17
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

• Enzopride
• coenzyme I
• diphosphopyridine nucleotide
• Adenine-nicotinamide dinucleotide
• NAD
• Nadidum [INN-Latin]
• Nadida [INN-Spanish]
• NAD(+)
• CHEBI:15846
• Nicotinamide-Adenine-Dinucleotide
• 53-84-9
• [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• 151411-04-0
• Nicotinamide-adenine dinucleotide
• beta-nicotinamide adenine dinucleotide
• BRN 3584133
• SR-05000001677
• Nadide [USAN:BAN:INN:JAN]
• NAD cation
• [[(2r,3s,4r,5r)-5-[(3r)-3-Aminocarbonyl-3,4-Dihydro-2h-Pyridin-1-Yl]-3,4-Bis(Oxidanyl)oxolan-2-Yl]methoxy-Oxidanidyl-Phosphoryl] [(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methyl Phosphate
• 121053-11-0
• NAJ
• TXE
• Spectrum_000973
• [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
• 9JM
• Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt
• Prestwick3_000741
• Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt
• Spectrum2_001056
• Spectrum3_000511
• Spectrum4_000065
• Spectrum5_001291
• bmse000053
• Nadide (JAN/USAN/INN)
• BSPBio_000722
• BSPBio_002061
• KBioGR_000589
• KBioSS_001453
• DivK1c_000189
• SPBio_001012
• BPBio1_000796
• CHEMBL3039307
• SCHEMBL14478781
• KBio1_000189
• KBio2_001453
• KBio2_004021
• KBio2_006589
• KBio3_001561
• BAWFJGJZGIEFAR-NNYOXOHSSA-O
• NINDS_000189
• IDI1_000189
• Nicotinamide adenine dinucleotide (NAD+)
• PD062453
• C00003
• D00002
• SR-05000001677-1
• SR-05000001677-3
• BRD-A11132253-001-01-7
• Q26987253
• 865-05-4
• adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7629	76.29%
Caco-2	-	0.8776	87.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3290	32.90%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.9383	93.83%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6807	68.07%
P-glycoprotein inhibitior	+	0.6903	69.03%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6360	63.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.8853	88.53%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	-	0.9034	90.34%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.8805	88.05%
CYP2C8 inhibition	+	0.6078	60.78%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5239	52.39%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.7655	76.55%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3758	37.58%
Micronuclear	+	1.0000	100.00%
Hepatotoxicity	-	0.5111	51.11%
skin sensitisation	-	0.8482	84.82%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.7969	79.69%
Acute Oral Toxicity (c)	II	0.4279	42.79%
Estrogen receptor binding	+	0.7527	75.27%
Androgen receptor binding	+	0.7750	77.50%
Thyroid receptor binding	+	0.5740	57.40%
Glucocorticoid receptor binding	+	0.6428	64.28%
Aromatase binding	+	0.6885	68.85%
PPAR gamma	+	0.7564	75.64%
Honey bee toxicity	-	0.7370	73.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.4085	40.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	96.18%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	92.67%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.10%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	90.05%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.63%	93.81%
CHEMBL2535	P11166	Glucose transporter	88.50%	98.75%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	88.36%	100.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	87.22%	95.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.48%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.08%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.80%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.96%	96.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.24%	97.53%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.38%	87.67%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.08%	88.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	80.69%	98.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.32%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5893
• LOTUS: LTS0273319
• wikiData: Q26987253