Thiocillin III

Details

• Internal ID: 0ef779a0-5900-4268-94cb-ba73b55196de
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: 2-[2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
• InChI: InChI=1S/C49H51N13O9S6/c1-9-25(38(65)50-13-21(5)63)52-39(66)29-16-74-47(57-29)33-19-75-46(59-33)27-12-11-24-37(51-27)28-14-76-49(54-28)36(23(7)71-8)62-42(69)32-18-77-48(58-32)34(20(3)4)60-40(67)31-17-73-45(56-31)26(10-2)53-43(70)35(22(6)64)61-41(68)30-15-72-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b25-9+,26-10+/t21-,22-,23+,34+,35-,36+/m1/s1
• InChI Key: XNGPWJFNCGGKBM-YJLHQFMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₅₁N₁₃O₉S₆
• Molecular Weight: 1158.40 g/mol
• Exact Mass: 1157.22569730 g/mol
• Topological Polar Surface Area (TPSA): 484.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 6.22
• H-Bond Acceptor: 22
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7474	74.74%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7220	72.20%
OATP2B1 inhibitior	+	0.5625	56.25%
OATP1B1 inhibitior	+	0.8290	82.90%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.8469	84.69%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9597	95.97%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	+	0.8390	83.90%
CYP3A4 substrate	+	0.7161	71.61%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.7978	79.78%
CYP2C9 inhibition	-	0.7002	70.02%
CYP2C19 inhibition	-	0.6528	65.28%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.7151	71.51%
CYP2C8 inhibition	+	0.7772	77.72%
CYP inhibitory promiscuity	-	0.8187	81.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6043	60.43%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7777	77.77%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6741	67.41%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5050	50.50%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5831	58.31%
Acute Oral Toxicity (c)	III	0.5860	58.60%
Estrogen receptor binding	+	0.7232	72.32%
Androgen receptor binding	+	0.7618	76.18%
Thyroid receptor binding	+	0.6866	68.66%
Glucocorticoid receptor binding	+	0.6929	69.29%
Aromatase binding	+	0.6974	69.74%
PPAR gamma	+	0.7878	78.78%
Honey bee toxicity	-	0.7338	73.38%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7081	70.81%

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	99.04%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	98.04%	93.03%
CHEMBL2581	P07339	Cathepsin D	97.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.87%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.87%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	90.60%	94.75%
CHEMBL255	P29275	Adenosine A2b receptor	89.52%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.33%	94.45%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.05%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.99%	99.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.29%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.63%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.47%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	85.99%	90.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.71%	89.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.18%	91.24%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.94%	85.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.81%	98.05%
CHEMBL4208	P20618	Proteasome component C5	84.67%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.97%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.95%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.63%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.45%	91.07%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.37%	92.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.78%	92.88%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.18%	95.17%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	81.17%	81.58%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.05%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.94%	89.34%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.70%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589171
• LOTUS: LTS0186603
• wikiData: Q105331638