1-(2-hydroxybenzoyl)-N-[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]aziridine-2-carboxamide

Details

• Internal ID: f9b59b9c-a18b-4e78-93c7-49e9434b3f02
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 1-(2-hydroxybenzoyl)-N-[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]aziridine-2-carboxamide
• InChI: InChI=1S/C27H39N7O9/c1-16(30-25(39)20-15-32(20)26(40)17-7-3-4-10-21(17)35)23(37)29-12-11-22(36)33(42)13-5-8-18(28-2)24(38)31-19-9-6-14-34(43)27(19)41/h3-4,7,10,16,18-20,28,35,42-43H,5-6,8-9,11-15H2,1-2H3,(H,29,37)(H,30,39)(H,31,38)
• InChI Key: MSSLEZGTXPZRKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₉N₇O₉
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.28092585 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.69
• H-Bond Acceptor: 10
• 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	-	0.5857	58.57%
Caco-2	-	0.8672	86.72%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4746	47.46%
OATP2B1 inhibitior	-	0.7097	70.97%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8570	85.70%
P-glycoprotein inhibitior	+	0.7196	71.96%
P-glycoprotein substrate	+	0.8473	84.73%
CYP3A4 substrate	+	0.7228	72.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8055	80.55%
CYP3A4 inhibition	-	0.6965	69.65%
CYP2C9 inhibition	-	0.7928	79.28%
CYP2C19 inhibition	-	0.7620	76.20%
CYP2D6 inhibition	-	0.8416	84.16%
CYP1A2 inhibition	-	0.8634	86.34%
CYP2C8 inhibition	-	0.5668	56.68%
CYP inhibitory promiscuity	-	0.9723	97.23%
UGT catelyzed	+	0.5159	51.59%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5372	53.72%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.7623	76.23%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7023	70.23%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8360	83.60%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5386	53.86%
Acute Oral Toxicity (c)	III	0.6045	60.45%
Estrogen receptor binding	+	0.7644	76.44%
Androgen receptor binding	+	0.6713	67.13%
Thyroid receptor binding	-	0.4923	49.23%
Glucocorticoid receptor binding	+	0.5704	57.04%
Aromatase binding	+	0.6360	63.60%
PPAR gamma	+	0.6459	64.59%
Honey bee toxicity	-	0.8018	80.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4370	43.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.72%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.12%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.19%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.24%	93.10%
CHEMBL1914	P06276	Butyrylcholinesterase	93.97%	95.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	93.81%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	93.26%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.75%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.24%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.17%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.12%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.55%	90.17%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.35%	98.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.00%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	89.96%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.84%	100.00%
CHEMBL5028	O14672	ADAM10	89.35%	97.50%
CHEMBL220	P22303	Acetylcholinesterase	89.23%	94.45%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.19%	92.12%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.85%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.48%	91.19%
CHEMBL204	P00734	Thrombin	86.30%	96.01%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.27%	91.76%
CHEMBL240	Q12809	HERG	85.39%	89.76%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.20%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	84.78%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.19%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.53%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.99%	82.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.62%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.56%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.79%	97.64%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.78%	98.77%
CHEMBL3729	P22748	Carbonic anhydrase IV	80.27%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9960430
• LOTUS: LTS0009829
• wikiData: Q104172033