3-[2-Methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]hexanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylic acid

Details

• Internal ID: 79b3f668-d486-48a8-9318-e640a7eff537
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3-[2-methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]hexanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylic acid
• SMILES (Canonical): CCCCC(CC(=O)N[O-])C(=O)N1C(CCCN1)C(=O)NC(C2=CC=[N+]3N2C(CCC3)C(=O)O)C(C)CC
• SMILES (Isomeric): CCCCC(CC(=O)N[O-])C(=O)N1C(CCCN1)C(=O)NC(C2=CC=[N+]3N2C(CCC3)C(=O)O)C(C)CC
• InChI: InChI=1S/C26H42N6O6/c1-4-6-9-18(16-22(33)29-38)25(35)31-20(10-7-13-27-31)24(34)28-23(17(3)5-2)19-12-15-30-14-8-11-21(26(36)37)32(19)30/h12,15,17-18,20-21,23,27H,4-11,13-14,16H2,1-3H3,(H3-,28,29,33,34,36,37,38)
• InChI Key: FALJVYVMSWFILZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂N₆O₆
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.31658308 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

• 140638-26-2
• RefChem:925364
• 3-[2-methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]hexanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylic acid
• DTXSID00930893
• [(3-{6-[{[1-(8-Carboxy-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-1-yl)-2-methylbutyl]imino}(hydroxy)methyl]-1,2-diazinane-1-carbonyl}-1-hydroxyheptylidene)amino]oxidanide
• Pyrazolo(1,2-a)pyridazin-4-ium, 8-carboxy-1-(1-(((hexahydro-2-(2-(2-(hydroxyamino)-2-oxoethyl)-1-oxohexyl)-3-pyridazinyl)carbonyl)amino)-2-methylbutyl)-5,6,7,8-tetrahydro-, hydroxide, inner salt

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6640	66.40%
Caco-2	-	0.8502	85.02%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5684	56.84%
OATP2B1 inhibitior	-	0.7179	71.79%
OATP1B1 inhibitior	+	0.8653	86.53%
OATP1B3 inhibitior	+	0.9260	92.60%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6202	62.02%
P-glycoprotein inhibitior	+	0.6374	63.74%
P-glycoprotein substrate	+	0.7835	78.35%
CYP3A4 substrate	+	0.6774	67.74%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.6889	68.89%
CYP2C9 inhibition	-	0.6202	62.02%
CYP2C19 inhibition	-	0.6896	68.96%
CYP2D6 inhibition	-	0.8383	83.83%
CYP1A2 inhibition	-	0.8197	81.97%
CYP2C8 inhibition	-	0.6081	60.81%
CYP inhibitory promiscuity	-	0.7585	75.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5440	54.40%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9548	95.48%
Skin irritation	-	0.7733	77.33%
Skin corrosion	-	0.9316	93.16%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7091	70.91%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8508	85.08%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7490	74.90%
Acute Oral Toxicity (c)	III	0.6015	60.15%
Estrogen receptor binding	+	0.6913	69.13%
Androgen receptor binding	+	0.7564	75.64%
Thyroid receptor binding	+	0.5357	53.57%
Glucocorticoid receptor binding	+	0.6146	61.46%
Aromatase binding	+	0.5961	59.61%
PPAR gamma	+	0.5416	54.16%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9104	91.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.76%	94.66%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.38%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.16%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.23%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	89.77%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.77%	98.24%
CHEMBL255	P29275	Adenosine A2b receptor	89.45%	98.59%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.11%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.05%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.65%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.79%	90.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.50%	91.81%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.69%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.41%	89.62%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.29%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.05%	95.56%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.50%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.25%	92.12%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.54%	97.50%
CHEMBL5028	O14672	ADAM10	80.30%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.24%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132296
• LOTUS: LTS0268791
• wikiData: Q82906349