Cimipronidine

Details

• Internal ID: aed938ed-01c2-4d30-a943-dfff09fb6112
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: 2-(1-carbamimidoylpyrrolidin-2-yl)acetic acid
• InChI: InChI=1S/C7H13N3O2/c8-7(9)10-3-1-2-5(10)4-6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12)
• InChI Key: VYKGYAQKCAHXKR-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃N₃O₂
• Molecular Weight: 171.20 g/mol
• Exact Mass: 171.100776666 g/mol
• Topological Polar Surface Area (TPSA): 90.40 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.18
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL485803
• 2-(1-carbamimidoylpyrrolidin-2-yl)acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	+	0.5226	52.26%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5938	59.38%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9683	96.83%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9446	94.46%
P-glycoprotein inhibitior	-	0.9788	97.88%
P-glycoprotein substrate	-	0.8578	85.78%
CYP3A4 substrate	-	0.7099	70.99%
CYP2C9 substrate	+	0.5862	58.62%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.9391	93.91%
CYP2C19 inhibition	-	0.9384	93.84%
CYP2D6 inhibition	-	0.9288	92.88%
CYP1A2 inhibition	-	0.8526	85.26%
CYP2C8 inhibition	-	0.9776	97.76%
CYP inhibitory promiscuity	-	0.9947	99.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5591	55.91%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.7735	77.35%
Skin irritation	-	0.7341	73.41%
Skin corrosion	-	0.8790	87.90%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7766	77.66%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6157	61.57%
skin sensitisation	-	0.8725	87.25%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8739	87.39%
Acute Oral Toxicity (c)	III	0.5717	57.17%
Estrogen receptor binding	-	0.8527	85.27%
Androgen receptor binding	-	0.7891	78.91%
Thyroid receptor binding	-	0.8526	85.26%
Glucocorticoid receptor binding	-	0.6285	62.85%
Aromatase binding	-	0.7358	73.58%
PPAR gamma	-	0.6873	68.73%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.7816	78.16%

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	97.16%	96.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.80%	96.03%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	90.51%	95.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.95%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.70%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.97%	91.19%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	86.70%	98.24%
CHEMBL221	P23219	Cyclooxygenase-1	86.16%	90.17%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.43%	91.76%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.44%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.98%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.53%	93.04%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.15%	90.24%
CHEMBL2581	P07339	Cathepsin D	82.39%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.12%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.52%	96.95%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.39%	82.05%
CHEMBL217	P14416	Dopamine D2 receptor	80.90%	95.62%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.41%	94.05%

Plants that contains it

• Actaea racemosa

Cross-Links

• PubChem: 21594000
• LOTUS: LTS0204322
• wikiData: Q104400004