2-[6-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7-methyl-2,5,11,14-tetraoxo-17-[2-(3-phenylprop-2-enoylamino)but-2-enoylamino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid

Details

• Internal ID: 52532927-eee1-4192-b435-ca33e889073c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[6-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7-methyl-2,5,11,14-tetraoxo-17-[2-(3-phenylprop-2-enoylamino)but-2-enoylamino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid
• SMILES (Canonical): CC=C(C(=O)NC1C(CC(=O)NC(C(=O)NCCC(C(C(=O)NC(C(=O)OC1C2=CC(=C(C=C2)OC)Cl)CC(=O)O)N)C)C(C(=O)N)O)O)NC(=O)C=CC3=CC=CC=C3
• SMILES (Isomeric): CC=C(C(=O)NC1C(CC(=O)NC(C(=O)NCCC(C(C(=O)NC(C(=O)OC1C2=CC(=C(C=C2)OC)Cl)CC(=O)O)N)C)C(C(=O)N)O)O)NC(=O)C=CC3=CC=CC=C3
• InChI: InChI=1S/C39H48ClN7O13/c1-4-23(44-27(49)13-10-20-8-6-5-7-9-20)36(55)47-31-25(48)18-28(50)46-32(33(53)35(42)54)38(57)43-15-14-19(2)30(41)37(56)45-24(17-29(51)52)39(58)60-34(31)21-11-12-26(59-3)22(40)16-21/h4-13,16,19,24-25,30-34,48,53H,14-15,17-18,41H2,1-3H3,(H2,42,54)(H,43,57)(H,44,49)(H,45,56)(H,46,50)(H,47,55)(H,51,52)
• InChI Key: ZAFQVYDSXSXWCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₈ClN₇O₁₃
• Molecular Weight: 858.30 g/mol
• Exact Mass: 857.2998623 g/mol
• Topological Polar Surface Area (TPSA): 328.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -1.32
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7235	72.35%
Caco-2	-	0.8755	87.55%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4193	41.93%
OATP2B1 inhibitior	+	0.5603	56.03%
OATP1B1 inhibitior	+	0.8090	80.90%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9311	93.11%
BSEP inhibitior	+	0.9570	95.70%
P-glycoprotein inhibitior	+	0.7525	75.25%
P-glycoprotein substrate	+	0.8226	82.26%
CYP3A4 substrate	+	0.7317	73.17%
CYP2C9 substrate	-	0.6066	60.66%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	+	0.5129	51.29%
CYP2C9 inhibition	-	0.7959	79.59%
CYP2C19 inhibition	-	0.7157	71.57%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	-	0.8681	86.81%
CYP2C8 inhibition	+	0.8395	83.95%
CYP inhibitory promiscuity	-	0.7851	78.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7238	72.38%
Carcinogenicity (trinary)	Non-required	0.5285	52.85%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9127	91.27%
Skin irritation	-	0.7643	76.43%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7486	74.86%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5016	50.16%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6660	66.60%
Acute Oral Toxicity (c)	III	0.6277	62.77%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	+	0.7831	78.31%
Thyroid receptor binding	+	0.6161	61.61%
Glucocorticoid receptor binding	+	0.7050	70.50%
Aromatase binding	+	0.5574	55.74%
PPAR gamma	+	0.7722	77.22%
Honey bee toxicity	-	0.6902	69.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5249	52.49%
Fish aquatic toxicity	+	0.9148	91.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.55%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.25%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.27%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.03%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.28%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.19%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.76%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.51%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.01%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.85%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.57%	89.34%
CHEMBL3837	P07711	Cathepsin L	85.12%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.03%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.86%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.71%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.90%	90.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.22%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	80.68%	91.19%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.60%	85.31%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.30%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062726
• LOTUS: LTS0152833
• wikiData: Q104202242