(4S,7R,8S,11R,18S,22S,25R)-18-[(2S)-butan-2-yl]-4-[(2R)-butan-2-yl]-7-methyl-11,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone

Details

• Internal ID: 5fc39ba3-c0e5-4ad6-9494-57ef11aa141c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (4S,7R,8S,11R,18S,22S,25R)-18-[(2S)-butan-2-yl]-4-[(2R)-butan-2-yl]-7-methyl-11,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
• SMILES (Canonical): CCC(C)C1C2=NC(CO2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(C(O4)C)C(=O)NC(C5=NC(=CS5)C(=O)N1)C(C)C)C(C)CC)C(C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C2=N[C@@H](CO2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C(C)C)[C@H](C)CC)C(C)C
• InChI: InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t17-,18+,19+,20-,23+,24+,25-,26-,27-/m0/s1
• InChI Key: ZGJIVWQOEHQWLW-URXHISJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀N₈O₆S₂
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.32947369 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9328	93.28%
Caco-2	-	0.8394	83.94%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4648	46.48%
OATP2B1 inhibitior	+	0.5714	57.14%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8636	86.36%
P-glycoprotein inhibitior	+	0.7614	76.14%
P-glycoprotein substrate	+	0.6741	67.41%
CYP3A4 substrate	+	0.5899	58.99%
CYP2C9 substrate	-	0.5791	57.91%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.8254	82.54%
CYP2C9 inhibition	-	0.7363	73.63%
CYP2C19 inhibition	-	0.7388	73.88%
CYP2D6 inhibition	-	0.8834	88.34%
CYP1A2 inhibition	-	0.6709	67.09%
CYP2C8 inhibition	+	0.4721	47.21%
CYP inhibitory promiscuity	-	0.8805	88.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7443	74.43%
Carcinogenicity (trinary)	Non-required	0.6056	60.56%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.7748	77.48%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6552	65.52%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6601	66.01%
Acute Oral Toxicity (c)	III	0.6005	60.05%
Estrogen receptor binding	+	0.7668	76.68%
Androgen receptor binding	+	0.7290	72.90%
Thyroid receptor binding	+	0.5881	58.81%
Glucocorticoid receptor binding	+	0.6451	64.51%
Aromatase binding	+	0.6472	64.72%
PPAR gamma	+	0.6755	67.55%
Honey bee toxicity	-	0.7787	77.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8362	83.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2996	Q05655	Protein kinase C delta	94.45%	97.79%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.28%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.39%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.66%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.36%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	89.21%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.17%	88.56%
CHEMBL1949	P62937	Cyclophilin A	87.35%	98.57%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.94%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.66%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.62%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.23%	98.05%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.75%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.24%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.20%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.73%	80.96%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.59%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.89%	94.45%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.22%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.21%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.02%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163096236
• LOTUS: LTS0114854
• wikiData: Q105375247