(1S,11S,14S,17S,20S,23S,33R)-11-amino-23-benzyl-17-[(2R)-butan-2-yl]-14-methyl-2,13,16,19,22,25-hexazaheptacyclo[18.11.1.11,22.12,9.03,8.026,31.025,33]tetratriaconta-3,5,7,9(34),26,28,30-heptaene-12,15,18,21,24-pentone

Details

• Internal ID: f933c19c-2c7d-4e05-b456-eec86111496e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,11S,14S,17S,20S,23S,33R)-11-amino-23-benzyl-17-[(2R)-butan-2-yl]-14-methyl-2,13,16,19,22,25-hexazaheptacyclo[18.11.1.11,22.12,9.03,8.026,31.025,33]tetratriaconta-3,5,7,9(34),26,28,30-heptaene-12,15,18,21,24-pentone
• SMILES (Canonical): CCC(C)C1C(=O)NC2CC3(C4N(C2=O)C(C(=O)N4C5=CC=CC=C53)CC6=CC=CC=C6)N7C=C(CC(C(=O)NC(C(=O)N1)C)N)C8=CC=CC=C87
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N[C@H]2C[C@]3([C@@H]4N(C2=O)[C@H](C(=O)N4C5=CC=CC=C53)CC6=CC=CC=C6)N7C=C(C[C@@H](C(=O)N[C@H](C(=O)N1)C)N)C8=CC=CC=C87
• InChI: InChI=1S/C40H43N7O5/c1-4-22(2)33-36(50)43-29-20-40(45-21-25(26-14-8-10-16-30(26)45)19-28(41)35(49)42-23(3)34(48)44-33)27-15-9-11-17-31(27)46-38(52)32(47(37(29)51)39(40)46)18-24-12-6-5-7-13-24/h5-17,21-23,28-29,32-33,39H,4,18-20,41H2,1-3H3,(H,42,49)(H,43,50)(H,44,48)/t22-,23+,28+,29+,32+,33+,39+,40+/m1/s1
• InChI Key: HAZJVHSDJFQKMP-GUOUKVMYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₃N₇O₅
• Molecular Weight: 701.80 g/mol
• Exact Mass: 701.33256750 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9565	95.65%
Caco-2	-	0.8431	84.31%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4516	45.16%
OATP2B1 inhibitior	+	0.5713	57.13%
OATP1B1 inhibitior	+	0.8309	83.09%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.7435	74.35%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9953	99.53%
P-glycoprotein inhibitior	+	0.8435	84.35%
P-glycoprotein substrate	+	0.8506	85.06%
CYP3A4 substrate	+	0.6981	69.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7699	76.99%
CYP3A4 inhibition	-	0.6028	60.28%
CYP2C9 inhibition	-	0.6479	64.79%
CYP2C19 inhibition	-	0.6359	63.59%
CYP2D6 inhibition	-	0.8775	87.75%
CYP1A2 inhibition	-	0.7850	78.50%
CYP2C8 inhibition	+	0.6824	68.24%
CYP inhibitory promiscuity	-	0.6399	63.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5370	53.70%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9379	93.79%
Skin irritation	-	0.7946	79.46%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7801	78.01%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5979	59.79%
skin sensitisation	-	0.8789	87.89%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7270	72.70%
Acute Oral Toxicity (c)	III	0.4740	47.40%
Estrogen receptor binding	+	0.8150	81.50%
Androgen receptor binding	+	0.7227	72.27%
Thyroid receptor binding	+	0.6594	65.94%
Glucocorticoid receptor binding	+	0.7642	76.42%
Aromatase binding	+	0.5486	54.86%
PPAR gamma	+	0.7952	79.52%
Honey bee toxicity	-	0.7331	73.31%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8206	82.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.12%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.64%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.80%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.73%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.08%	91.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	92.84%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	92.83%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.59%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.81%	97.64%
CHEMBL217	P14416	Dopamine D2 receptor	91.43%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.84%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	88.75%	94.75%
CHEMBL3384	Q16512	Protein kinase N1	87.23%	80.71%
CHEMBL333	P08253	Matrix metalloproteinase-2	86.92%	96.31%
CHEMBL4208	P20618	Proteasome component C5	86.58%	90.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	86.26%	95.48%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.72%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.63%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.11%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.45%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.38%	95.50%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.30%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.44%	90.08%
CHEMBL1949	P62937	Cyclophilin A	81.30%	98.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.94%	89.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.45%	96.37%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.32%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104229
• LOTUS: LTS0250819
• wikiData: Q105025148