Dimerum acid

Details

• Internal ID: adce3ca3-e6c7-4e95-87fd-d97c1c8ced32
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
• IUPAC Name: (E)-N,5-dihydroxy-N-[3-[5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
• SMILES (Canonical): CC(=CC(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C=C(C)CCO)O)O)CCO
• SMILES (Isomeric): C/C(=C\C(=O)N(O)CCCC1NC(=O)C(NC1=O)CCCN(O)C(=O)/C=C(/CCO)\C)/CCO
• InChI: InChI=1S/C22H36N4O8/c1-15(7-11-27)13-19(29)25(33)9-3-5-17-21(31)24-18(22(32)23-17)6-4-10-26(34)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33-34H,3-12H2,1-2H3,(H,23,32)(H,24,31)/b15-13+,16-14+
• InChI Key: MKDKGLNKTMDNHY-WXUKJITCSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆N₄O₈
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.25331412 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

• SCHEMBL29420030
• CHEBI:222323
• Aluminum dimerumic acid [M+Al-2H]

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6793	67.93%
Caco-2	-	0.8427	84.27%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7113	71.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7925	79.25%
P-glycoprotein inhibitior	+	0.5879	58.79%
P-glycoprotein substrate	-	0.6184	61.84%
CYP3A4 substrate	+	0.5472	54.72%
CYP2C9 substrate	+	0.6114	61.14%
CYP2D6 substrate	-	0.8911	89.11%
CYP3A4 inhibition	-	0.8880	88.80%
CYP2C9 inhibition	-	0.8203	82.03%
CYP2C19 inhibition	-	0.8005	80.05%
CYP2D6 inhibition	-	0.9042	90.42%
CYP1A2 inhibition	-	0.8661	86.61%
CYP2C8 inhibition	-	0.9244	92.44%
CYP inhibitory promiscuity	-	0.9924	99.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4966	49.66%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.7494	74.94%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7614	76.14%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5785	57.85%
skin sensitisation	-	0.8352	83.52%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6875	68.75%
Acute Oral Toxicity (c)	III	0.6134	61.34%
Estrogen receptor binding	+	0.6969	69.69%
Androgen receptor binding	+	0.6588	65.88%
Thyroid receptor binding	-	0.5183	51.83%
Glucocorticoid receptor binding	-	0.5554	55.54%
Aromatase binding	-	0.5207	52.07%
PPAR gamma	+	0.5700	57.00%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.6870	68.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.70%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.16%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.06%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.67%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.69%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.83%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.47%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443767
• LOTUS: LTS0010741
• wikiData: Q105165833