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nagelamide G

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7003c3af-0b3b-466b-9b63-8376c287d2d8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
IUPAC Name N-[[(5S,6R,7S)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILES (Canonical) C1C(C(C(C2=C1NC(=N2)N)C3=CN=C(N3)N)CNC(=O)C4=CC(=C(N4)Br)Br)CNC(=O)C5=CC(=C(N5)Br)Br
SMILES (Isomeric) C1[C@@H]([C@H]([C@H](C2=C1NC(=N2)N)C3=CN=C(N3)N)CNC(=O)C4=CC(=C(N4)Br)Br)CNC(=O)C5=CC(=C(N5)Br)Br
InChI InChI=1S/C22H22Br4N10O2/c23-9-2-12(32-17(9)25)19(37)29-4-7-1-11-16(36-22(28)34-11)15(14-6-31-21(27)35-14)8(7)5-30-20(38)13-3-10(24)18(26)33-13/h2-3,6-8,15,32-33H,1,4-5H2,(H,29,37)(H,30,38)(H3,27,31,35)(H3,28,34,36)/t7-,8-,15+/m1/s1
InChI Key VOGBZMFIZJPYAJ-PISXGGPESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H22Br4N10O2
Molecular Weight 778.10 g/mol
Exact Mass 777.86197 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 6
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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CHEMBL1162473

2D Structure

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2D Structure of nagelamide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9778 97.78%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Nucleus 0.3937 39.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9120 91.20%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.8232 82.32%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9072 90.72%
P-glycoprotein inhibitior + 0.6687 66.87%
P-glycoprotein substrate + 0.7285 72.85%
CYP3A4 substrate + 0.5827 58.27%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.5986 59.86%
CYP2C9 inhibition - 0.6685 66.85%
CYP2C19 inhibition - 0.6072 60.72%
CYP2D6 inhibition - 0.7565 75.65%
CYP1A2 inhibition + 0.6328 63.28%
CYP2C8 inhibition + 0.6201 62.01%
CYP inhibitory promiscuity - 0.6620 66.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.5949 59.49%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9479 94.79%
Skin irritation - 0.7730 77.30%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3649 36.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9148 91.48%
Acute Oral Toxicity (c) III 0.5885 58.85%
Estrogen receptor binding + 0.6769 67.69%
Androgen receptor binding + 0.6257 62.57%
Thyroid receptor binding + 0.6477 64.77%
Glucocorticoid receptor binding + 0.6134 61.34%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.6566 65.66%
Honey bee toxicity - 0.8487 84.87%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7874 78.74%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.48% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.37% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.03% 92.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.95% 89.34%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.32% 97.53%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 92.08% 90.48%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.83% 85.30%
CHEMBL1937 Q92769 Histone deacetylase 2 91.25% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.60% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.12% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.99% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 87.66% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.44% 89.67%
CHEMBL2535 P11166 Glucose transporter 85.55% 98.75%
CHEMBL325 Q13547 Histone deacetylase 1 85.55% 95.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.24% 94.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.62% 94.01%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.58% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.85% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 83.34% 89.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.05% 99.15%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.05% 88.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.69% 92.29%
CHEMBL1952 P04818 Thymidylate synthase 80.66% 93.53%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11262829
LOTUS LTS0181138
wikiData Q105290163