Curacomycin

Details

• Internal ID: 8a5078a7-1e9d-4188-9368-a59740a42e89
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[(5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2S)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide
• InChI: InChI=1S/C37H56ClN9O8/c1-7-19(6)28-36(54)42-24(9-8-12-39)32(50)47-29(30(48)31(40)49)37(55)44-26(14-20-16-41-23-11-10-21(38)15-22(20)23)34(52)45-27(18(4)5)35(53)43-25(13-17(2)3)33(51)46-28/h10-11,15-19,24-30,41,48H,7-9,12-14,39H2,1-6H3,(H2,40,49)(H,42,54)(H,43,53)(H,44,55)(H,45,52)(H,46,51)(H,47,50)/t19-,24-,25+,26-,27+,28-,29?,30?/m0/s1
• InChI Key: CUXAULQHGRSWLF-IKVCUCANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆ClN₉O₈
• Molecular Weight: 790.30 g/mol
• Exact Mass: 789.3940375 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 9
• H-Bond Donor: 10
• Rotatable Bonds: 12

Synonyms

• CHEBI:156426

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9621	96.21%
Caco-2	-	0.8774	87.74%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4180	41.80%
OATP2B1 inhibitior	+	0.5510	55.10%
OATP1B1 inhibitior	+	0.8419	84.19%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8823	88.23%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9094	90.94%
P-glycoprotein inhibitior	+	0.7350	73.50%
P-glycoprotein substrate	+	0.8292	82.92%
CYP3A4 substrate	+	0.6855	68.55%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	-	0.7297	72.97%
CYP2C9 inhibition	-	0.7889	78.89%
CYP2C19 inhibition	-	0.7467	74.67%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.7516	75.16%
CYP2C8 inhibition	+	0.5756	57.56%
CYP inhibitory promiscuity	-	0.7912	79.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5762	57.62%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9241	92.41%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3708	37.08%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7807	78.07%
Acute Oral Toxicity (c)	III	0.5851	58.51%
Estrogen receptor binding	+	0.8016	80.16%
Androgen receptor binding	+	0.6540	65.40%
Thyroid receptor binding	+	0.5727	57.27%
Glucocorticoid receptor binding	+	0.5974	59.74%
Aromatase binding	+	0.6514	65.14%
PPAR gamma	+	0.8019	80.19%
Honey bee toxicity	-	0.8030	80.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5252	52.52%
Fish aquatic toxicity	-	0.3992	39.92%

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	99.40%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.30%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.65%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	96.86%	94.75%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	94.63%	99.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.29%	97.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	93.54%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	93.54%	93.18%
CHEMBL3837	P07711	Cathepsin L	92.88%	96.61%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.07%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.70%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.58%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.14%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.31%	92.62%
CHEMBL1949	P62937	Cyclophilin A	89.32%	98.57%
CHEMBL2443	P49862	Kallikrein 7	88.78%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.72%	90.24%
CHEMBL222	P23975	Norepinephrine transporter	87.38%	96.06%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.23%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.87%	92.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.80%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	85.74%	94.73%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.97%	92.32%
CHEMBL4530	P00488	Coagulation factor XIII	84.69%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.30%	96.90%
CHEMBL255	P29275	Adenosine A2b receptor	83.50%	98.59%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.36%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.08%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.92%	96.47%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.90%	85.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.73%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.37%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.54%	86.92%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.51%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684495
• LOTUS: LTS0014253
• wikiData: Q104970551