CID 139591562

Details

• Internal ID: 1a17c72a-e436-4e9c-a5f6-d267ced22aa7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S,3S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]butanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C51H65N7O12/c1-7-8-10-17-35-18-13-14-19-36(35)22-25-43(63)56-45(32(5)60)50(68)58(6)41(28-34-20-23-37(61)24-21-34)48(66)54-38(26-30(2)3)46(64)53-39(27-33-15-11-9-12-16-33)47(65)57-44(31(4)59)49(67)55-40(51(69)70)29-42(52)62/h9-25,28,30-32,38-40,44-45,59-61H,7-8,26-27,29H2,1-6H3,(H2,52,62)(H,53,64)(H,54,66)(H,55,67)(H,56,63)(H,57,65)(H,69,70)/b17-10-,25-22+,41-28+/t31?,32-,38-,39+,40-,44-,45-/m0/s1
• InChI Key: HVYURUAVHZAISJ-NVDQEQGNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₅N₇O₁₂
• Molecular Weight: 968.10 g/mol
• Exact Mass: 967.46912053 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 11
• H-Bond Donor: 10
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9055	90.55%
Caco-2	-	0.8698	86.98%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7737	77.37%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	+	0.8194	81.94%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.9619	96.19%
P-glycoprotein inhibitior	+	0.7477	74.77%
P-glycoprotein substrate	+	0.8364	83.64%
CYP3A4 substrate	+	0.7145	71.45%
CYP2C9 substrate	-	0.5971	59.71%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	+	0.6930	69.30%
CYP2C9 inhibition	-	0.8182	81.82%
CYP2C19 inhibition	-	0.7259	72.59%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	-	0.7963	79.63%
CYP2C8 inhibition	+	0.7459	74.59%
CYP inhibitory promiscuity	-	0.8664	86.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8021	80.21%
Carcinogenicity (trinary)	Non-required	0.6288	62.88%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.8035	80.35%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7403	74.03%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	-	0.8629	86.29%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5922	59.22%
Acute Oral Toxicity (c)	III	0.6662	66.62%
Estrogen receptor binding	+	0.8165	81.65%
Androgen receptor binding	+	0.8121	81.21%
Thyroid receptor binding	+	0.6199	61.99%
Glucocorticoid receptor binding	+	0.6094	60.94%
Aromatase binding	+	0.5333	53.33%
PPAR gamma	+	0.7850	78.50%
Honey bee toxicity	-	0.7243	72.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9564	95.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.55%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.19%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.83%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.68%	95.56%
CHEMBL3837	P07711	Cathepsin L	96.60%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.53%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.32%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	94.14%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	92.75%	100.00%
CHEMBL236	P41143	Delta opioid receptor	92.00%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.90%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.84%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.50%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.31%	91.81%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.09%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.42%	95.50%
CHEMBL242	Q92731	Estrogen receptor beta	87.57%	98.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.18%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.10%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.12%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.59%	93.10%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.28%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	83.52%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.71%	93.00%
CHEMBL268	P43235	Cathepsin K	80.92%	96.85%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.84%	86.33%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	80.62%	90.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.44%	92.80%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.19%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591562
• LOTUS: LTS0028461
• wikiData: Q105034512