5-(Diaminomethylideneamino)-2-[[21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8,15-di(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]pentanoic acid

Details

• Internal ID: 6b2699cf-07dc-4d2f-b29b-cc47b3c98633
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[(5-oxopyrrolidine-2-carbonyl)amino]-8,15-di(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]pentanoic acid
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)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)C(C)C
• SMILES (Isomeric): CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)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)C(C)C
• InChI: InChI=1S/C53H78N18O11/c1-24(2)17-35-48(78)69-41(26(5)6)49(79)68-37-20-30-29-12-11-27(40(25(3)4)42(50(80)67-35)70-45(75)32-13-14-38(72)62-32)18-34(29)64-43(30)71-22-28(61-23-71)19-36(46(76)66-33(51(81)82)10-8-16-59-53(56)57)63-39(73)21-60-44(74)31(65-47(37)77)9-7-15-58-52(54)55/h11-12,18,22-26,31-33,35-37,40-42,64H,7-10,13-17,19-21H2,1-6H3,(H,60,74)(H,62,72)(H,63,73)(H,65,77)(H,66,76)(H,67,80)(H,68,79)(H,69,78)(H,70,75)(H,81,82)(H4,54,55,58)(H4,56,57,59)
• InChI Key: VRPGLWBFMCZAOM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₈N₁₈O₁₁
• Molecular Weight: 1143.30 g/mol
• Exact Mass: 1142.60974538 g/mol
• Topological Polar Surface Area (TPSA): 462.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -3.11
• H-Bond Acceptor: 14
• H-Bond Donor: 15
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9061	90.61%
Caco-2	-	0.8625	86.25%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4055	40.55%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8154	81.54%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.7209	72.09%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9672	96.72%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	+	0.8755	87.55%
CYP3A4 substrate	+	0.7441	74.41%
CYP2C9 substrate	-	0.5968	59.68%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.9549	95.49%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	-	0.7909	79.09%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.8357	83.57%
CYP2C8 inhibition	+	0.8314	83.14%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6757	67.57%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.8505	85.05%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8104	81.04%
Acute Oral Toxicity (c)	III	0.5582	55.82%
Estrogen receptor binding	+	0.7241	72.41%
Androgen receptor binding	+	0.7299	72.99%
Thyroid receptor binding	+	0.6471	64.71%
Glucocorticoid receptor binding	+	0.6191	61.91%
Aromatase binding	+	0.7162	71.62%
PPAR gamma	+	0.7576	75.76%
Honey bee toxicity	-	0.6898	68.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8034	80.34%

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	100.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.28%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.08%	93.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.08%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.82%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.39%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.11%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.52%	90.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	95.47%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.62%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.88%	85.14%
CHEMBL2535	P11166	Glucose transporter	93.83%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.08%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	92.94%	94.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.11%	97.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.02%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	90.99%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	90.89%	98.59%
CHEMBL3384	Q16512	Protein kinase N1	90.18%	80.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.00%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.50%	97.64%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.76%	82.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.70%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.05%	87.16%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.70%	99.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.45%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.12%	83.10%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.20%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.18%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.03%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.00%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.67%	93.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.46%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.19%	93.00%
CHEMBL1781	P11387	DNA topoisomerase I	82.66%	97.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.06%	95.58%
CHEMBL5028	O14672	ADAM10	82.01%	97.50%
CHEMBL5747	Q92793	CREB-binding protein	81.66%	95.12%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	81.32%	88.33%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.67%	85.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.61%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.58%	89.67%
CHEMBL3524	P56524	Histone deacetylase 4	80.46%	92.97%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.22%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.21%	95.56%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 85118794
• LOTUS: LTS0266782
• wikiData: Q105291900