Microginin 299-D

Details

• Internal ID: 105182df-bf1c-4c95-a591-cf979a70e0e9
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES (Canonical): CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)NC(=O)C(C(CCCCCCC(Cl)Cl)N)O
• SMILES (Isomeric): CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H]([C@H](CCCCCCC(Cl)Cl)N)O
• InChI: InChI=1S/C36H57Cl2N5O8/c1-21(2)29(40-32(46)31(45)25(39)12-9-7-8-10-14-28(37)38)34(48)42(6)30(22(3)4)35(49)41(5)27(20-23-15-17-24(44)18-16-23)33(47)43-19-11-13-26(43)36(50)51/h15-18,21-22,25-31,44-45H,7-14,19-20,39H2,1-6H3,(H,40,46)(H,50,51)/t25-,26-,27-,29-,30-,31-/m0/s1
• InChI Key: HTFQBZAJDJYYJL-JTLZFHFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₇Cl₂N₅O₈
• Molecular Weight: 758.80 g/mol
• Exact Mass: 757.3584192 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 8
• 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	+	0.6882	68.82%
Caco-2	-	0.8459	84.59%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5738	57.38%
OATP2B1 inhibitior	-	0.5718	57.18%
OATP1B1 inhibitior	+	0.8800	88.00%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6696	66.96%
P-glycoprotein inhibitior	+	0.7322	73.22%
P-glycoprotein substrate	+	0.8496	84.96%
CYP3A4 substrate	+	0.7052	70.52%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.7804	78.04%
CYP3A4 inhibition	-	0.8442	84.42%
CYP2C9 inhibition	-	0.8776	87.76%
CYP2C19 inhibition	-	0.8286	82.86%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.8385	83.85%
CYP2C8 inhibition	+	0.4699	46.99%
CYP inhibitory promiscuity	-	0.8991	89.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8010	80.10%
Carcinogenicity (trinary)	Non-required	0.6270	62.70%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9188	91.88%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6923	69.23%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6441	64.41%
skin sensitisation	-	0.8636	86.36%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7688	76.88%
Acute Oral Toxicity (c)	III	0.6193	61.93%
Estrogen receptor binding	+	0.8145	81.45%
Androgen receptor binding	+	0.6608	66.08%
Thyroid receptor binding	+	0.5561	55.61%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	+	0.6008	60.08%
PPAR gamma	+	0.7245	72.45%
Honey bee toxicity	-	0.8112	81.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6153	61.53%
Fish aquatic toxicity	+	0.9014	90.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.92%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.45%	83.82%
CHEMBL2514	O95665	Neurotensin receptor 2	97.40%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.98%	90.24%
CHEMBL4072	P07858	Cathepsin B	93.61%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.15%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.95%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.90%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.74%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.54%	93.10%
CHEMBL1978	P11511	Cytochrome P450 19A1	92.52%	91.76%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.33%	95.89%
CHEMBL3837	P07711	Cathepsin L	92.05%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.19%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.39%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.07%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.88%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.70%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.63%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.76%	91.19%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.17%	95.34%
CHEMBL233	P35372	Mu opioid receptor	86.75%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.36%	82.86%
CHEMBL4581	P52732	Kinesin-like protein 1	85.31%	93.18%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.72%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.28%	95.52%
CHEMBL249	P25103	Neurokinin 1 receptor	83.12%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.04%	92.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.21%	94.33%
CHEMBL237	P41145	Kappa opioid receptor	82.09%	98.10%
CHEMBL4208	P20618	Proteasome component C5	82.07%	90.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.82%	98.24%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.40%	85.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.55%	96.37%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	80.42%	92.86%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.42%	94.66%
CHEMBL3384	Q16512	Protein kinase N1	80.17%	80.71%

Plants that contains it

• Entada phaseoloides
• Prunus grayana
• Quercus ilex

Cross-Links

• PubChem: 10395339
• LOTUS: LTS0031238
• wikiData: Q105331658