Cycloleucine

Details

• Internal ID: bc3c349c-f64e-4525-9940-177fb8e87fe8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: 1-aminocyclopentane-1-carboxylic acid
• InChI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
• InChI Key: NILQLFBWTXNUOE-UHFFFAOYSA-N
• Popularity: 1,691 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂
• Molecular Weight: 129.16 g/mol
• Exact Mass: 129.078978594 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 1-Aminocyclopentanecarboxylic acid
• 52-52-8
• Cycloleucin
• 1-Aminocyclopentane-1-carboxylic acid
• 1-Amino-1-cyclopentanecarboxylic acid
• 1-Amino-1-carboxycyclopentane
• CYCLO-LEUCINE
• 1-Amino-cyclopentanecarboxylic acid
• Cyclopentanecarboxylic acid, 1-amino-
• NSC 1026
• CB 1639
• X 201
• 1-Aminocyclopentanecarboxylate
• WR 14,997
• NSC1026
• MFCD00001381
• aminocyclopentanecarboxylic acid
• 0TQU7668EI
• CHEMBL295830
• CHEBI:40547
• Cycloleucine1-Amino-cyclopentanecarboxylic acid
• NSC-1026
• 1-amino-1-cyclopentane carboxylic acid
• WR 14997
• 1-amino cyclopentane carboxylic acid
• 1-aminocyclopentane-1-carboxylate
• 1-ammonio-1-cyclopentanecarboxylate
• HSDB 5195
• EINECS 200-144-6
• BRN 0636626
• UNII-0TQU7668EI
• A829129
• AI3-26442
• Cyclopentanecarboxylic acid, 1-amino-, L-
• Leucine, Cyclo-
• 1-Aminocyclopentane carboxylic acid
• Cycloleucine, 97%
• (2E)-Decenoyl-ACP
• Spectrum_001268
• 1y1m
• H-NH(1)cPen-OH
• AC1OCG3T
• Spectrum2_000931
• Spectrum3_001514
• Spectrum4_000340
• Spectrum5_001136
• CYCLOLEUCINE [MI]
• Biomol-NT_000201
• CYCLOLEUCINE [HSDB]
• NCIMech_000677
• WLN: L5TJ AZ AVQ
• SCHEMBL8495
• BSPBio_003187
• CYCLOLEUCIN [WHO-DD]
• KBioGR_000719
• KBioSS_001748
• 4-14-00-00974 (Beilstein Handbook Reference)
• DivK1c_000723
• SPECTRUM1502128
• SPBio_000862
• 1-amino-Cyclopentanecarboxylate
• BPBio1_001084
• Cyclopentanecarboxylic acid, L-
• 1-Aminocyclopentanecarboxylicacid
• Acid, aminocyclopentanecarboxylic
• DTXSID5024475
• HMS502E05
• KBio1_000723
• KBio2_001748
• KBio2_004316
• KBio2_006884
• KBio3_002687
• NILQLFBWTXNUOE-UHFFFAOYSA-
• 1 Aminocyclopentanecarboxylic acid
• 1-amino-1-Cyclopentanecarboxylate
• NINDS_000723
• HMS1921L08
• Acid, 1-aminocyclopentanecarboxylic
• CS-B0093
• 1-amino-cyclopentane carboxylic acid
• BDBM50070638
• CCG-35835
• FD1031
• ZINC00001234
• AKOS000183252
• AC-2700
• CB-1639
• DB04620
• IDI1_000723
• NCGC00094966-01
• NCGC00094966-02
• NCGC00094966-03
• NCGC00094966-04
• NCGC00163268-01
• NCGC00178218-01
• AC5
• AS-11677
• HY-30008
• NCI60_000070
• SY002601
• Cycloleucine1-amino-cyclopentanecarboxylate
• CYCLOPENTANECARBOXYLIC ACID, L-AMINO
• A1063
• AM20100281
• FT-0607341
• EN300-39470
• C03969
• Q607775
• J-504199
• J-802019
• F8881-4536
• Z234896477
• 3DD7E30B-2149-43D9-A44B-7A59D546A28B
• InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	+	0.5078	50.78%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6701	67.01%
OATP2B1 inhibitior	-	0.8382	83.82%
OATP1B1 inhibitior	+	0.9602	96.02%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9413	94.13%
P-glycoprotein inhibitior	-	0.9917	99.17%
P-glycoprotein substrate	-	0.9908	99.08%
CYP3A4 substrate	-	0.7315	73.15%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.7657	76.57%
CYP3A4 inhibition	-	0.9522	95.22%
CYP2C9 inhibition	-	0.9441	94.41%
CYP2C19 inhibition	-	0.9499	94.99%
CYP2D6 inhibition	-	0.9774	97.74%
CYP1A2 inhibition	-	0.9375	93.75%
CYP2C8 inhibition	-	0.9829	98.29%
CYP inhibitory promiscuity	-	0.9865	98.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9604	96.04%
Eye irritation	+	0.8128	81.28%
Skin irritation	-	0.6476	64.76%
Skin corrosion	-	0.5487	54.87%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8176	81.76%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.8861	88.61%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6041	60.41%
Acute Oral Toxicity (c)	II	0.7339	73.39%
Estrogen receptor binding	-	0.9654	96.54%
Androgen receptor binding	-	0.7376	73.76%
Thyroid receptor binding	-	0.8672	86.72%
Glucocorticoid receptor binding	-	0.8728	87.28%
Aromatase binding	-	0.8776	87.76%
PPAR gamma	-	0.8504	85.04%
Honey bee toxicity	-	0.9739	97.39%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.7664	76.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL233	P35372	Mu opioid receptor	92.17%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.25%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.02%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	83.16%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 2901
• LOTUS: LTS0216657
• wikiData: Q607775