(E)-2-[[1-[3-chloro-5-(diaminomethylideneamino)-4-hydroxy-2-[[4-methoxy-3-(3-prop-1-en-2-ylquinolin-4-yl)benzoyl]amino]pentanoyl]-3-hydroxy-3-methylpyrrolidine-2-carbonyl]amino]-3-methylpent-2-enoic acid

Details

• Internal ID: d9968e22-47cf-4683-993b-23bfb08e1a4c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (E)-2-[[1-[3-chloro-5-(diaminomethylideneamino)-4-hydroxy-2-[[4-methoxy-3-(3-prop-1-en-2-ylquinolin-4-yl)benzoyl]amino]pentanoyl]-3-hydroxy-3-methylpyrrolidine-2-carbonyl]amino]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C38H46ClN7O8/c1-7-20(4)30(36(51)52)44-34(49)32-38(5,53)14-15-46(32)35(50)31(29(39)26(47)18-43-37(40)41)45-33(48)21-12-13-27(54-6)23(16-21)28-22-10-8-9-11-25(22)42-17-24(28)19(2)3/h8-13,16-17,26,29,31-32,47,53H,2,7,14-15,18H2,1,3-6H3,(H,44,49)(H,45,48)(H,51,52)(H4,40,41,43)/b30-20+
• InChI Key: FQXJQQVRRYFDJH-TWKHWXDSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₆ClN₇O₈
• Molecular Weight: 764.30 g/mol
• Exact Mass: 763.3096391 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9009	90.09%
Caco-2	-	0.8643	86.43%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4624	46.24%
OATP2B1 inhibitior	-	0.5744	57.44%
OATP1B1 inhibitior	+	0.8482	84.82%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7605	76.05%
BSEP inhibitior	+	0.8876	88.76%
P-glycoprotein inhibitior	+	0.7515	75.15%
P-glycoprotein substrate	+	0.8555	85.55%
CYP3A4 substrate	+	0.7466	74.66%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.5950	59.50%
CYP2C9 inhibition	-	0.6836	68.36%
CYP2C19 inhibition	-	0.6519	65.19%
CYP2D6 inhibition	-	0.8537	85.37%
CYP1A2 inhibition	-	0.7126	71.26%
CYP2C8 inhibition	+	0.8516	85.16%
CYP inhibitory promiscuity	-	0.8050	80.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5206	52.06%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9170	91.70%
Skin irritation	-	0.7569	75.69%
Skin corrosion	-	0.9150	91.50%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4121	41.21%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5379	53.79%
skin sensitisation	-	0.8332	83.32%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7806	78.06%
Acute Oral Toxicity (c)	III	0.5415	54.15%
Estrogen receptor binding	+	0.8188	81.88%
Androgen receptor binding	+	0.7698	76.98%
Thyroid receptor binding	+	0.6692	66.92%
Glucocorticoid receptor binding	+	0.7005	70.05%
Aromatase binding	+	0.7031	70.31%
PPAR gamma	+	0.7813	78.13%
Honey bee toxicity	-	0.6710	67.10%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9627	96.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.64%	96.09%
CHEMBL2535	P11166	Glucose transporter	97.90%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL240	Q12809	HERG	97.53%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.12%	86.33%
CHEMBL4208	P20618	Proteasome component C5	96.89%	90.00%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	95.83%	90.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.76%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.63%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	94.56%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.81%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.95%	96.00%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	89.90%	87.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.93%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.87%	100.00%
CHEMBL5028	O14672	ADAM10	87.69%	97.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.47%	96.67%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.93%	97.53%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.78%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.43%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.06%	85.14%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.78%	85.83%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.38%	94.42%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	84.02%	95.39%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.59%	97.31%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.41%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.88%	96.90%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	81.94%	95.52%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.64%	95.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.48%	95.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.08%	93.81%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.74%	91.07%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.31%	97.56%

Plants that contains it

• Salvia jaminiana
• Salvia tchihatcheffii

Cross-Links

• PubChem: 11125570
• LOTUS: LTS0163183
• wikiData: Q105211524