2-[[15-Butan-2-yl-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8-propan-2-yl-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Details

• Internal ID: b2c05249-a04c-431b-91f6-edb687ffb41b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[15-butan-2-yl-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8-propan-2-yl-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)NC(C(=O)N1)CC(C)C)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N=C6
• SMILES (Isomeric): CCC(C)C1C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)NC(C(=O)N1)CC(C)C)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N=C6
• InChI: InChI=1S/C54H80N18O11/c1-7-27(6)42-50(80)69-38-21-31-30-13-12-28(41(26(4)5)43(71-46(76)33-14-15-39(73)63-33)51(81)68-36(18-25(2)3)49(79)70-42)19-35(30)65-44(31)72-23-29(62-24-72)20-37(47(77)67-34(52(82)83)11-9-17-60-54(57)58)64-40(74)22-61-45(75)32(66-48(38)78)10-8-16-59-53(55)56/h12-13,19,23-27,32-34,36-38,41-43,65H,7-11,14-18,20-22H2,1-6H3,(H,61,75)(H,63,73)(H,64,74)(H,66,78)(H,67,77)(H,68,81)(H,69,80)(H,70,79)(H,71,76)(H,82,83)(H4,55,56,59)(H4,57,58,60)
• InChI Key: ZHZMPGHVJPUJIR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₀N₁₈O₁₁
• Molecular Weight: 1157.30 g/mol
• Exact Mass: 1156.62539544 g/mol
• Topological Polar Surface Area (TPSA): 462.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -2.72
• H-Bond Acceptor: 14
• H-Bond Donor: 15
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9425	94.25%
Caco-2	-	0.8624	86.24%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3828	38.28%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.7209	72.09%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9708	97.08%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.8762	87.62%
CYP3A4 substrate	+	0.7459	74.59%
CYP2C9 substrate	-	0.5968	59.68%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.9483	94.83%
CYP2C9 inhibition	-	0.8149	81.49%
CYP2C19 inhibition	-	0.7781	77.81%
CYP2D6 inhibition	-	0.8896	88.96%
CYP1A2 inhibition	-	0.8113	81.13%
CYP2C8 inhibition	+	0.8359	83.59%
CYP inhibitory promiscuity	-	0.9570	95.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7721	77.21%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6539	65.39%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.8491	84.91%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7644	76.44%
Acute Oral Toxicity (c)	III	0.5509	55.09%
Estrogen receptor binding	+	0.7101	71.01%
Androgen receptor binding	+	0.7270	72.70%
Thyroid receptor binding	+	0.6431	64.31%
Glucocorticoid receptor binding	+	0.6294	62.94%
Aromatase binding	+	0.7192	71.92%
PPAR gamma	+	0.7443	74.43%
Honey bee toxicity	-	0.6706	67.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8509	85.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.99%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.60%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.97%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	98.07%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.82%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.47%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.45%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.31%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.00%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.78%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.67%	88.56%
CHEMBL2535	P11166	Glucose transporter	94.97%	98.75%
CHEMBL220	P22303	Acetylcholinesterase	94.64%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	94.27%	94.75%
CHEMBL255	P29275	Adenosine A2b receptor	93.50%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.79%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.55%	97.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.52%	96.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.40%	97.64%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	90.23%	88.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.15%	96.47%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.77%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.96%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.62%	100.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	87.32%	99.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.61%	89.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	86.51%	94.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.56%	85.14%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.39%	87.16%
CHEMBL3384	Q16512	Protein kinase N1	85.39%	80.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.79%	99.23%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.60%	95.58%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.92%	93.00%
CHEMBL1781	P11387	DNA topoisomerase I	83.91%	97.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.96%	82.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.39%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.35%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.11%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.27%	98.33%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.12%	85.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.77%	96.90%
CHEMBL2443	P49862	Kallikrein 7	80.39%	94.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.24%	83.10%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 73986001
• LOTUS: LTS0232644
• wikiData: Q105376171