FJ120Dpb

Details

• Internal ID: f8f223b5-f11f-4dcd-bb9f-f9ee3142d915
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES (Canonical): CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC(C)C(=O)O)NC(=O)C(C(C)O)NC(=O)C
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N(C)[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)O)NC(=O)C)O
• InChI: InChI=1S/C38H52N6O10/c1-21(2)31(42-35(50)32(23(4)45)40-24(5)46)37(52)44-18-10-13-29(44)33(48)41-28(19-26-14-16-27(47)17-15-26)36(51)43(6)30(20-25-11-8-7-9-12-25)34(49)39-22(3)38(53)54/h7-9,11-12,14-17,21-23,28-32,45,47H,10,13,18-20H2,1-6H3,(H,39,49)(H,40,46)(H,41,48)(H,42,50)(H,53,54)/t22-,23+,28-,29-,30-,31+,32-/m0/s1
• InChI Key: ACUOSWBPCVKELZ-SDUBJODWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂N₆O₁₀
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.37449188 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7452	74.52%
Caco-2	-	0.8683	86.83%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7197	71.97%
OATP2B1 inhibitior	+	0.5725	57.25%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.9119	91.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8787	87.87%
P-glycoprotein inhibitior	+	0.7594	75.94%
P-glycoprotein substrate	+	0.8475	84.75%
CYP3A4 substrate	+	0.7177	71.77%
CYP2C9 substrate	-	0.5851	58.51%
CYP2D6 substrate	-	0.8249	82.49%
CYP3A4 inhibition	-	0.7083	70.83%
CYP2C9 inhibition	-	0.8567	85.67%
CYP2C19 inhibition	-	0.8779	87.79%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.9173	91.73%
CYP2C8 inhibition	-	0.5703	57.03%
CYP inhibitory promiscuity	-	0.8699	86.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6764	67.64%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9224	92.24%
Skin irritation	-	0.7982	79.82%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5138	51.38%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6407	64.07%
skin sensitisation	-	0.9003	90.03%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5837	58.37%
Acute Oral Toxicity (c)	III	0.6927	69.27%
Estrogen receptor binding	+	0.8046	80.46%
Androgen receptor binding	+	0.6560	65.60%
Thyroid receptor binding	+	0.5597	55.97%
Glucocorticoid receptor binding	+	0.6403	64.03%
Aromatase binding	+	0.5540	55.40%
PPAR gamma	+	0.7584	75.84%
Honey bee toxicity	-	0.7904	79.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9385	93.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.47%	96.61%
CHEMBL2514	O95665	Neurotensin receptor 2	96.66%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.37%	93.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.34%	98.33%
CHEMBL4208	P20618	Proteasome component C5	95.14%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL3202	P48147	Prolyl endopeptidase	93.60%	90.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.31%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.26%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.86%	97.64%
CHEMBL4123	P30989	Neurotensin receptor 1	91.92%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	91.73%	90.20%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.44%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.31%	91.19%
CHEMBL4072	P07858	Cathepsin B	90.52%	93.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.14%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.86%	90.08%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.21%	98.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.64%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	87.15%	90.17%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	87.12%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.89%	96.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.16%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	85.64%	95.52%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.45%	93.56%
CHEMBL1921	P47901	Vasopressin V1b receptor	84.67%	92.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.33%	96.37%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.16%	91.11%
CHEMBL1873	P00750	Tissue-type plasminogen activator	82.85%	93.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.75%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.30%	82.38%
CHEMBL249	P25103	Neurokinin 1 receptor	82.20%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.56%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	81.09%	92.86%
CHEMBL5028	O14672	ADAM10	80.47%	97.50%

Plants that contains it

• Ligularia vellerea

Cross-Links

• PubChem: 146683046
• LOTUS: LTS0254525
• wikiData: Q105329084