Ac-Aib-DL-Pro-Aib-DL-Ala-Aib-Aib-DL-Gln-Aib-DL-Val-Aib-Gly-DL-Leu-Aib-DL-Pro-DL-Val-Aib-Aib-DL-Gln-DL-Gln-DL-Phe-ol

Details

• Internal ID: 12017f10-efdd-4065-be8a-3789ed8f2cfb
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C93H153N23O24/c1-48(2)44-58(71(127)109-93(25,26)84(140)115-42-30-34-59(115)72(128)104-65(49(3)4)74(130)112-91(21,22)82(138)114-88(15,16)78(134)102-56(37-40-62(95)120)69(125)101-55(36-39-61(94)119)68(124)99-54(47-117)45-53-32-28-27-29-33-53)100-64(122)46-97-76(132)85(9,10)111-75(131)66(50(5)6)105-80(136)87(13,14)108-70(126)57(38-41-63(96)121)103-79(135)89(17,18)113-81(137)90(19,20)107-67(123)51(7)98-77(133)86(11,12)110-73(129)60-35-31-43-116(60)83(139)92(23,24)106-52(8)118/h27-29,32-33,48-51,54-60,65-66,117H,30-31,34-47H2,1-26H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,132)(H,98,133)(H,99,124)(H,100,122)(H,101,125)(H,102,134)(H,103,135)(H,104,128)(H,105,136)(H,106,118)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)(H,114,138)
• InChI Key: DYFMYLDXOHIWIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₃H₁₅₃N₂₃O₂₄
• Molecular Weight: 1977.30 g/mol
• Exact Mass: 1976.14588284 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -4.55
• H-Bond Acceptor: 24
• H-Bond Donor: 22
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8350	83.50%
Caco-2	-	0.8592	85.92%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5326	53.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8436	84.36%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9609	96.09%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8738	87.38%
CYP3A4 substrate	+	0.7435	74.35%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	+	0.6253	62.53%
CYP2C9 inhibition	-	0.8709	87.09%
CYP2C19 inhibition	-	0.6479	64.79%
CYP2D6 inhibition	-	0.8582	85.82%
CYP1A2 inhibition	-	0.9381	93.81%
CYP2C8 inhibition	+	0.6870	68.70%
CYP inhibitory promiscuity	-	0.9627	96.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6256	62.56%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7909	79.09%
Skin corrosion	-	0.8985	89.85%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7136	71.36%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7956	79.56%
Acute Oral Toxicity (c)	III	0.6662	66.62%
Estrogen receptor binding	-	0.6053	60.53%
Androgen receptor binding	+	0.7628	76.28%
Thyroid receptor binding	+	0.8028	80.28%
Glucocorticoid receptor binding	+	0.8565	85.65%
Aromatase binding	+	0.8242	82.42%
PPAR gamma	+	0.8082	80.82%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7026	70.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.47%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.65%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	96.82%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.41%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.45%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.95%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.90%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.53%	96.03%
CHEMBL1914	P06276	Butyrylcholinesterase	94.15%	95.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.95%	98.24%
CHEMBL221	P23219	Cyclooxygenase-1	93.70%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.52%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.42%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	92.67%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.13%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.05%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.89%	93.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.67%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.37%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.05%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.32%	86.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.94%	95.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.69%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.35%	97.50%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.20%	88.42%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	85.75%	83.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.63%	95.89%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.63%	81.29%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.46%	96.67%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.23%	83.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.76%	95.89%
CHEMBL2535	P11166	Glucose transporter	84.69%	98.75%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	84.31%	97.43%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.13%	92.80%
CHEMBL5028	O14672	ADAM10	84.09%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.86%	96.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.46%	89.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.51%	97.21%
CHEMBL259	P32245	Melanocortin receptor 4	81.95%	95.38%
CHEMBL4123	P30989	Neurotensin receptor 1	81.78%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.93%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584159
• LOTUS: LTS0142381
• wikiData: Q77280330