Nicrophorusamide B

Details

• Internal ID: 15cd1a45-2224-4dcf-8abf-40a2ec1a43e4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
• InChI: InChI=1S/C37H56ClN9O7/c1-7-20(6)31-37(54)42-25(9-8-12-39)32(49)44-28(16-29(40)48)33(50)43-27(14-21-17-41-24-11-10-22(38)15-23(21)24)35(52)46-30(19(4)5)36(53)45-26(13-18(2)3)34(51)47-31/h10-11,15,17-20,25-28,30-31,41H,7-9,12-14,16,39H2,1-6H3,(H2,40,48)(H,42,54)(H,43,50)(H,44,49)(H,45,53)(H,46,52)(H,47,51)/t20-,25+,26-,27+,28-,30-,31+/m1/s1
• InChI Key: PEMAVRCFFHULRD-LPSNZJNWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆ClN₉O₇
• Molecular Weight: 774.30 g/mol
• Exact Mass: 773.3991229 g/mol
• Topological Polar Surface Area (TPSA): 260.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 8
• H-Bond Donor: 9
• Rotatable Bonds: 12

Synonyms

• CHEMBL4170514

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	-	0.8703	87.03%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.3989	39.89%
OATP2B1 inhibitior	+	0.5537	55.37%
OATP1B1 inhibitior	+	0.8422	84.22%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.8023	80.23%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9717	97.17%
P-glycoprotein inhibitior	+	0.7635	76.35%
P-glycoprotein substrate	+	0.8335	83.35%
CYP3A4 substrate	+	0.6823	68.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7770	77.70%
CYP3A4 inhibition	-	0.8033	80.33%
CYP2C9 inhibition	-	0.7402	74.02%
CYP2C19 inhibition	-	0.6968	69.68%
CYP2D6 inhibition	-	0.9047	90.47%
CYP1A2 inhibition	-	0.6775	67.75%
CYP2C8 inhibition	+	0.6018	60.18%
CYP inhibitory promiscuity	-	0.7145	71.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6005	60.05%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9243	92.43%
Skin irritation	-	0.7858	78.58%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7421	74.21%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8594	85.94%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	+	0.7868	78.68%
Androgen receptor binding	+	0.6641	66.41%
Thyroid receptor binding	+	0.6064	60.64%
Glucocorticoid receptor binding	+	0.6161	61.61%
Aromatase binding	+	0.6543	65.43%
PPAR gamma	+	0.7980	79.80%
Honey bee toxicity	-	0.8084	80.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5448	54.48%
Fish aquatic toxicity	+	0.6509	65.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.47%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.44%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.96%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.71%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.66%	97.23%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	95.07%	99.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	94.09%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.83%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL3837	P07711	Cathepsin L	93.13%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	93.12%	94.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.93%	90.24%
CHEMBL213	P08588	Beta-1 adrenergic receptor	92.20%	95.56%
CHEMBL2443	P49862	Kallikrein 7	91.68%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.15%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	90.68%	93.18%
CHEMBL1949	P62937	Cyclophilin A	88.66%	98.57%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.39%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.73%	96.90%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.25%	92.32%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.95%	92.88%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.79%	96.11%
CHEMBL3401	O75469	Pregnane X receptor	86.66%	94.73%
CHEMBL4530	P00488	Coagulation factor XIII	86.54%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.40%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.84%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.75%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.13%	86.92%
CHEMBL222	P23975	Norepinephrine transporter	84.88%	96.06%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.41%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.70%	85.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.08%	98.59%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.48%	96.47%
CHEMBL4208	P20618	Proteasome component C5	81.00%	90.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.51%	85.94%
CHEMBL2535	P11166	Glucose transporter	80.04%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589853
• LOTUS: LTS0127876
• wikiData: Q105207180