Carcinine

Details

• Internal ID: 3bcd84c8-ebfc-471f-a094-a4387ca9836b
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles
• IUPAC Name: 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
• InChI: InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)
• InChI Key: ANRUJJLGVODXIK-UHFFFAOYSA-N
• Popularity: 57 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄N₄O
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.11676108 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -0.58
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 56897-53-1
• N-(2-(1H-Imidazol-5-yl)ethyl)-3-aminopropanamide
• Carcinine ditrifluoroacetate
• beta-Alanylhistamine
• 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
• WIV0W167TC
• N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
• Propanamide, 3-amino-N-(2-(1H-imidazol-4-yl)ethyl)-
• UNII-WIV0W167TC
• SPBio_002343
• beta-alaninylhistamine
• beta-alanyl-histamine
• N-beta-alanylhistamine
• Carcinine [WHO-DD]
• Prestwick0_000422
• Prestwick1_000422
• Prestwick2_000422
• Prestwick3_000422
• DECARBOXY CARNOSINE
• Lopac-C-2321
• Lopac0_000210
• BSPBio_000404
• MLS002153803
• .BETA.-ALANYLHISTAMINE
• BPBio1_000446
• CHEMBL461024
• SCHEMBL2819350
• SCHEMBL19051459
• CHEBI:95262
• DTXSID90205421
• CHEBI:131429
• HMS1569E06
• HMS2096E06
• HMS2235I06
• HMS3371N06
• AKOS006271690
• AKOS013465881
• CCG-204305
• SMP2_000161
• NCGC00015221-01
• NCGC00015221-02
• NCGC00015221-03
• SMR001233178
• CAS-56897-53-1
• HY-107567
• CS-0028884
• C16003
• EN300-8092791
• A869817
• N-[2-(1H-imidazol-4-yl)ethyl]-beta-alaninamide
• 3-amino-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• 3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide;
• Q27892933
• Z1198154574
• PROPANAMIDE, 3-AMINO-N-(2-(1H-IMIDAZOL-5-YL)ETHYL)-
• HJD

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.5447	54.47%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4615	46.15%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8237	82.37%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9409	94.09%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9455	94.55%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.6384	63.84%
CYP3A4 substrate	-	0.6408	64.08%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7847	78.47%
CYP3A4 inhibition	-	0.8914	89.14%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	+	0.8546	85.46%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.5979	59.79%
CYP inhibitory promiscuity	-	0.8487	84.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9634	96.34%
Eye irritation	-	0.9759	97.59%
Skin irritation	-	0.7473	74.73%
Skin corrosion	-	0.8586	85.86%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5269	52.69%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9071	90.71%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7271	72.71%
Acute Oral Toxicity (c)	III	0.7261	72.61%
Estrogen receptor binding	-	0.8904	89.04%
Androgen receptor binding	-	0.9081	90.81%
Thyroid receptor binding	-	0.8489	84.89%
Glucocorticoid receptor binding	-	0.5564	55.64%
Aromatase binding	-	0.6978	69.78%
PPAR gamma	-	0.7980	79.80%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.9816	98.16%

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	95.82%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	93.39%	91.38%
CHEMBL230	P35354	Cyclooxygenase-2	92.83%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	92.69%	90.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.51%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	89.55%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.72%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	87.08%	98.59%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.87%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.92%	99.23%
CHEMBL2535	P11166	Glucose transporter	83.46%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.44%	93.03%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.43%	82.86%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.63%	92.29%
CHEMBL4208	P20618	Proteasome component C5	81.21%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 2574
• LOTUS: LTS0123140
• wikiData: Q27892933