Unk-N(Me)Asn-Ile-Ala-Phe-Pro-OMe

Details

• Internal ID: b0b99fd1-5b76-45a8-8ada-83db7fcc1599
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES (Canonical): CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)C(CC(=O)N)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)O
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CC(=O)N)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)O
• InChI: InChI=1S/C39H60N6O11/c1-10-23(6)30(43-34(49)28(20-29(40)46)44(8)37(52)32(22(4)5)56-39(54)31(47)21(2)3)35(50)41-24(7)33(48)42-26(19-25-15-12-11-13-16-25)36(51)45-18-14-17-27(45)38(53)55-9/h11-13,15-16,21-24,26-28,30-32,47H,10,14,17-20H2,1-9H3,(H2,40,46)(H,41,50)(H,42,48)(H,43,49)/t23-,24-,26-,27-,28-,30-,31?,32?/m0/s1
• InChI Key: JNEWHMYRZGHQPR-QKLHTOMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀N₆O₁₁
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.43200675 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6856	68.56%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6285	62.85%
OATP2B1 inhibitior	+	0.5744	57.44%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9219	92.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8009	80.09%
P-glycoprotein inhibitior	+	0.7754	77.54%
P-glycoprotein substrate	+	0.8548	85.48%
CYP3A4 substrate	+	0.7270	72.70%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	-	0.5542	55.42%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	-	0.7689	76.89%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.8759	87.59%
CYP2C8 inhibition	+	0.5585	55.85%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6779	67.79%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9143	91.43%
Skin irritation	-	0.8047	80.47%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4453	44.53%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8915	89.15%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4876	48.76%
Acute Oral Toxicity (c)	III	0.6488	64.88%
Estrogen receptor binding	+	0.8070	80.70%
Androgen receptor binding	+	0.6725	67.25%
Thyroid receptor binding	+	0.5473	54.73%
Glucocorticoid receptor binding	+	0.6792	67.92%
Aromatase binding	+	0.6427	64.27%
PPAR gamma	+	0.7872	78.72%
Honey bee toxicity	-	0.7666	76.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9073	90.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.32%	96.09%
CHEMBL3837	P07711	Cathepsin L	99.31%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	98.74%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.74%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.89%	97.64%
CHEMBL2514	O95665	Neurotensin receptor 2	94.60%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.37%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.03%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.62%	98.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.35%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.22%	95.89%
CHEMBL2327	P21452	Neurokinin 2 receptor	87.83%	98.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.14%	100.00%
CHEMBL5028	O14672	ADAM10	86.83%	97.50%
CHEMBL1255126	O15151	Protein Mdm4	86.77%	90.20%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.69%	93.00%
CHEMBL204	P00734	Thrombin	86.67%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.31%	99.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.56%	93.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.17%	93.03%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.99%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.02%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.97%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.54%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.57%	96.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	81.47%	95.52%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102367681
• LOTUS: LTS0185886
• wikiData: Q105131868