H-Asp-Phe-Ser-Pro-Asn-Asp-Lys-OH

Details

• Internal ID: adf06ce1-a18c-403e-97c9-84e383309689
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES (Canonical): C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• SMILES (Isomeric): C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C35H51N9O14/c36-11-5-4-9-20(35(57)58)39-32(54)23(16-28(49)50)41-31(53)22(15-26(38)46)42-33(55)25-10-6-12-44(25)34(56)24(17-45)43-30(52)21(13-18-7-2-1-3-8-18)40-29(51)19(37)14-27(47)48/h1-3,7-8,19-25,45H,4-6,9-17,36-37H2,(H2,38,46)(H,39,54)(H,40,51)(H,41,53)(H,42,55)(H,43,52)(H,47,48)(H,49,50)(H,57,58)/t19-,20-,21-,22-,23-,24-,25-/m0/s1
• InChI Key: INWBEIPEODGOPI-HUVRVWIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₁N₉O₁₄
• Molecular Weight: 821.80 g/mol
• Exact Mass: 821.35554733 g/mol
• Topological Polar Surface Area (TPSA): 393.00 Ų
• XlogP: -9.40
• Atomic LogP (AlogP): -5.00
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5760	57.60%
Caco-2	-	0.8813	88.13%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5879	58.79%
OATP2B1 inhibitior	-	0.5792	57.92%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8862	88.62%
BSEP inhibitior	+	0.7757	77.57%
P-glycoprotein inhibitior	+	0.7374	73.74%
P-glycoprotein substrate	+	0.7269	72.69%
CYP3A4 substrate	+	0.6910	69.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8015	80.15%
CYP3A4 inhibition	-	0.9560	95.60%
CYP2C9 inhibition	-	0.9662	96.62%
CYP2C19 inhibition	-	0.8882	88.82%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.9160	91.60%
CYP2C8 inhibition	-	0.6295	62.95%
CYP inhibitory promiscuity	-	0.9752	97.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.7637	76.37%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5157	51.57%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5370	53.70%
skin sensitisation	-	0.9015	90.15%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8003	80.03%
Acute Oral Toxicity (c)	III	0.5750	57.50%
Estrogen receptor binding	+	0.8123	81.23%
Androgen receptor binding	+	0.5812	58.12%
Thyroid receptor binding	+	0.5162	51.62%
Glucocorticoid receptor binding	-	0.5592	55.92%
Aromatase binding	+	0.6006	60.06%
PPAR gamma	+	0.7297	72.97%
Honey bee toxicity	-	0.8585	85.85%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5569	55.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.66%	98.33%
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	99.17%	90.20%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	98.41%	82.69%
CHEMBL2514	O95665	Neurotensin receptor 2	98.32%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	97.09%	96.03%
CHEMBL221	P23219	Cyclooxygenase-1	96.83%	90.17%
CHEMBL4123	P30989	Neurotensin receptor 1	96.72%	96.67%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.42%	98.24%
CHEMBL237	P41145	Kappa opioid receptor	96.22%	98.10%
CHEMBL4801	P29466	Caspase-1	95.12%	96.85%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.77%	97.64%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.36%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.36%	93.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.10%	88.42%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.72%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.42%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.11%	97.09%
CHEMBL2327	P21452	Neurokinin 2 receptor	91.76%	98.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.63%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.58%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	90.72%	83.82%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.53%	97.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.02%	96.25%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	89.01%	97.43%
CHEMBL3837	P07711	Cathepsin L	88.73%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	88.64%	91.19%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.50%	91.81%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.74%	93.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	87.11%	98.94%
CHEMBL3468	P55210	Caspase-7	85.74%	95.68%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.54%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.38%	97.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.93%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.46%	90.71%
CHEMBL2319	P06870	Kallikrein 1	84.46%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.46%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL5028	O14672	ADAM10	83.42%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.71%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.28%	94.62%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.24%	82.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.91%	95.89%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	81.70%	95.52%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.15%	95.00%
CHEMBL249	P25103	Neurokinin 1 receptor	80.75%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.75%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.12%	93.03%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162856718
• LOTUS: LTS0095384
• wikiData: Q105116465