Sch 18640

Details

• Internal ID: eb3c993c-00b3-4825-bdc4-3569646dc8fc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,40S,46S,51R,53S,59S)-37-[(2R)-butan-2-yl]-18-[(2R,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carboxamide
• InChI: InChI=1S/C72H87N19O17S6/c1-14-26(3)47-62(104)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)108-69(106)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-64(109)46-25-113-68(86-46)53(71(13,107)35(12)94)90-61(103)44-23-110-65(84-44)38(15-2)82-63(105)48(33(10)93)88-60(102)45-24-114-70(72)87-45/h15-17,20-22,24-26,30-35,39-40,44,47-49,51-53,79,81,92-95,107H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,104)(H,82,105)(H,88,102)(H,89,109)(H,90,103)(H,91,100)/b38-15-/t26-,30+,31+,32+,33-,34-,35-,39-,40-,44-,47+,48+,49+,51+,52-,53-,71+,72-/m1/s1
• InChI Key: AFAZQKILLUAQTN-DIPKEJMWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₈₇N₁₉O₁₇S₆
• Molecular Weight: 1683.00 g/mol
• Exact Mass: 1681.4851594 g/mol
• Topological Polar Surface Area (TPSA): 716.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 31
• H-Bond Donor: 18
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5853	58.53%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.3971	39.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7996	79.96%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9046	90.46%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9570	95.70%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8670	86.70%
CYP3A4 substrate	+	0.7641	76.41%
CYP2C9 substrate	-	0.8079	80.79%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	-	0.7554	75.54%
CYP2C9 inhibition	-	0.8620	86.20%
CYP2C19 inhibition	-	0.8537	85.37%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.8685	86.85%
CYP2C8 inhibition	+	0.8738	87.38%
CYP inhibitory promiscuity	+	0.5352	53.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5373	53.73%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7546	75.46%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7102	71.02%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5054	50.54%
skin sensitisation	-	0.8147	81.47%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8482	84.82%
Acute Oral Toxicity (c)	III	0.5704	57.04%
Estrogen receptor binding	-	0.5966	59.66%
Androgen receptor binding	+	0.8132	81.32%
Thyroid receptor binding	+	0.8438	84.38%
Glucocorticoid receptor binding	+	0.8924	89.24%
Aromatase binding	+	0.8133	81.33%
PPAR gamma	+	0.8579	85.79%
Honey bee toxicity	-	0.5970	59.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9709	97.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.80%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.09%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	98.83%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.76%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	98.32%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.50%	85.14%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.94%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.63%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	95.54%	92.88%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.51%	88.42%
CHEMBL3837	P07711	Cathepsin L	95.49%	96.61%
CHEMBL284	P27487	Dipeptidyl peptidase IV	95.37%	95.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.05%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	94.05%	90.17%
CHEMBL3012	Q13946	Phosphodiesterase 7A	93.93%	99.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.84%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.46%	83.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.25%	91.24%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.50%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.73%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.59%	96.38%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.37%	93.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.29%	98.05%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	88.76%	80.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	88.54%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.78%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.78%	93.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.34%	96.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.07%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.85%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.85%	91.07%
CHEMBL299	P17252	Protein kinase C alpha	86.15%	98.03%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.14%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.09%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.97%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.98%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.40%	95.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.11%	81.11%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.78%	97.33%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	83.64%	88.33%
CHEMBL226	P30542	Adenosine A1 receptor	83.61%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.45%	96.90%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.74%	95.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.40%	89.63%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.30%	92.29%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.12%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.92%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.69%	97.09%
CHEMBL2443	P49862	Kallikrein 7	81.65%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.60%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.38%	97.14%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.26%	80.33%
CHEMBL5028	O14672	ADAM10	80.69%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.23%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684538
• LOTUS: LTS0226248
• wikiData: Q104910871