CID 16134541

Details

• Internal ID: 6ee2a2bc-0148-4129-aaaf-d901c24f8f6d
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
• InChI: InChI=1S/C76H125N19O19/c1-38(2)32-45(37-96)84-59(103)48(26-29-54(77)98)86-67(111)73(14,15)93-63(107)51(33-39(3)4)85-60(104)49(27-30-55(78)99)87-66(110)72(12,13)90-58(102)42(8)82-65(109)71(10,11)92-62(106)50(28-31-56(79)100)88-68(112)74(16,17)94-64(108)52(34-40(5)6)89-69(113)75(18,19)95-70(114)76(20,21)91-57(101)41(7)81-61(105)53(83-43(9)97)35-44-36-80-47-25-23-22-24-46(44)47/h22-25,36,38-42,45,48-53,80,96H,26-35,37H2,1-21H3,(H2,77,98)(H2,78,99)(H2,79,100)(H,81,105)(H,82,109)(H,83,97)(H,84,103)(H,85,104)(H,86,111)(H,87,110)(H,88,112)(H,89,113)(H,90,102)(H,91,101)(H,92,106)(H,93,107)(H,94,108)(H,95,114)/t41-,42-,45-,48-,49-,50-,51-,52-,53-/m0/s1
• InChI Key: HEFSVWRWNZCEMK-KOMBNCDCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₂₅N₁₉O₁₉
• Molecular Weight: 1608.90 g/mol
• Exact Mass: 1607.93991283 g/mol
• Topological Polar Surface Area (TPSA): 602.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -2.57
• H-Bond Acceptor: 19
• H-Bond Donor: 20
• Rotatable Bonds: 47

Synonyms

• CHEMBL269253

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9756	97.56%
Caco-2	-	0.8604	86.04%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4341	43.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.7699	76.99%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9548	95.48%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8991	89.91%
CYP3A4 substrate	+	0.7110	71.10%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.5306	53.06%
CYP2C9 inhibition	-	0.8055	80.55%
CYP2C19 inhibition	-	0.7431	74.31%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.8094	80.94%
CYP2C8 inhibition	+	0.5260	52.60%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.8050	80.50%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7200	72.00%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5387	53.87%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6896	68.96%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	-	0.5439	54.39%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	+	0.7689	76.89%
Glucocorticoid receptor binding	+	0.8103	81.03%
Aromatase binding	+	0.8141	81.41%
PPAR gamma	+	0.7975	79.75%
Honey bee toxicity	-	0.7617	76.17%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7149	71.49%
Fish aquatic toxicity	-	0.6082	60.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.92%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.82%	97.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.50%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.59%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.22%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.95%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.94%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.87%	93.56%
CHEMBL259	P32245	Melanocortin receptor 4	90.70%	95.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.56%	98.05%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.45%	89.62%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.99%	96.28%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.92%	96.00%
CHEMBL2535	P11166	Glucose transporter	88.28%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.22%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.84%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.81%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.50%	99.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.60%	88.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.56%	96.90%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.55%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	85.46%	90.20%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.35%	91.81%
CHEMBL5028	O14672	ADAM10	83.48%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL3176	O43603	Galanin receptor 2	82.39%	98.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.98%	95.83%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.30%	92.80%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.26%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.78%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.31%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16134541
• LOTUS: LTS0243897
• wikiData: Q105026814