Cispentacin

Details

• Internal ID: 0311b7df-b79e-4fa4-8c93-49755d0e0c74
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: cis-(1R,2S)-2-aminocyclopentane-1-carboxylic acid
• InChI: InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5+/m1/s1
• InChI Key: JWYOAMOZLZXDER-UHNVWZDZSA-N
• Popularity: 73 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: -2.00
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 122672-46-2
• Cispentacin
• 37910-65-9
• cis-2-Amino-1-cyclopentanecarboxylic acid
• (-)-Cispentacin
• (1R,2S)-2-aminocyclopentane-1-carboxylic acid
• Cyclopentanecarboxylic acid, 2-amino-, (1R,2S)-
• (+/-)-Cispentacin
• Cispentacin, (-)-
• (-)-(1R,2S)-Cispentacin
• Cis-Pentacin
• Cispentacin, (+/-)-
• cis-(1R,2S)-2-Aminocyclopentane-1-carboxylic acid
• 9ZJP849D4I
• Y1E02L9HC2
• CHEMBL1191824
• MFCD00882461
• FR-109615, cis-(+/-)-
• Rel-(1R,2S)-2-aminocyclopentanecarboxylic acid
• Cyclopentanecarboxylic acid, 2-amino-, (1R,2S)-rel-
• FR-109615, (+/-)-
• Antibiotic FR 109615
• cis-2-Amino-cyclopentanecarboxylic acid
• MFCD00143982
• FR 109615
• (1R-cis)-2-Aminocyclopentanecarboxylic acid
• Cyclopentanecarboxylic acid, 2-amino-, (1R-cis)-
• (1R,2S)-2-AMINO-CYCLOPENTANECARBOXYLIC ACID
• (-)-cis-2-ACPC
• (2S),(1R)-2-Amino-cyclopentanecarboxylic acid
• UNII-9ZJP849D4I
• UNII-Y1E02L9HC2
• SCHEMBL85607
• DTXSID40924231
• AMY21145
• BDBM50339908
• AKOS006237128
• AKOS015854163
• TS-7177
• cis-2-Amino-1-cyclopentanecarboxylicacid
• CISPENTACIN, (-)-(1R,2S)-
• 2-Aminocyclopentanecarboxylic acid, (Z)-
• (+/-)-2-Aminocyclopentane-carboxylic acid
• cis-2-Amino-1-Cyclopentane Carboxylic Acid
• cis-2-amino-1-cyclopentane-carboxylic acid
• FR-109615
• CS-0131294
• Cyclopentanecarboxylic acid, 2-amino-, cis-
• FR-109615, CIS-(-)-
• Racemic Cis-2-aminocyclopentanecarboxylic Acid
• cis-(+/-)-2-amino-cyclopentanecarboxylic acid
• EN300-159750
• F12971
• (1R,2S)-cis-2-aminocyclopentanecarboxylic acid
• (1R,2S)-cis-2-Amino-cyclopentane carboxylic acid
• [(1R,2S)-2-aminocyclopentane-1-carboxylic acid]
• J-500322
• J-520067
• 2-Aminocyclopentane-carboxylic acid (1 R,2 S)-form
• cis-2-Amino-1-cyclopentanecarboxylic acid relative stereochemistry

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9608	96.08%
Caco-2	-	0.8441	84.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.6060	60.60%
OATP2B1 inhibitior	-	0.8290	82.90%
OATP1B1 inhibitior	+	0.9742	97.42%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9433	94.33%
P-glycoprotein inhibitior	-	0.9897	98.97%
P-glycoprotein substrate	-	0.9744	97.44%
CYP3A4 substrate	-	0.7249	72.49%
CYP2C9 substrate	+	0.6267	62.67%
CYP2D6 substrate	-	0.7584	75.84%
CYP3A4 inhibition	-	0.9770	97.70%
CYP2C9 inhibition	-	0.9050	90.50%
CYP2C19 inhibition	-	0.9449	94.49%
CYP2D6 inhibition	-	0.9740	97.40%
CYP1A2 inhibition	-	0.8574	85.74%
CYP2C8 inhibition	-	0.9576	95.76%
CYP inhibitory promiscuity	-	0.9762	97.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6466	64.66%
Eye corrosion	-	0.9305	93.05%
Eye irritation	+	0.8046	80.46%
Skin irritation	-	0.6259	62.59%
Skin corrosion	-	0.6673	66.73%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7729	77.29%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.7282	72.82%
skin sensitisation	-	0.9184	91.84%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6796	67.96%
Acute Oral Toxicity (c)	III	0.4256	42.56%
Estrogen receptor binding	-	0.9342	93.42%
Androgen receptor binding	-	0.6293	62.93%
Thyroid receptor binding	-	0.8844	88.44%
Glucocorticoid receptor binding	-	0.7394	73.94%
Aromatase binding	-	0.8876	88.76%
PPAR gamma	-	0.7967	79.67%
Honey bee toxicity	-	0.9538	95.38%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.6946	69.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	92.43%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.64%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.36%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.00%	91.19%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.59%	98.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73305
• LOTUS: LTS0150297
• wikiData: Q72435383