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Penilumamide

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 334291ef-343a-42ea-9eaf-170a71131cb8
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
IUPAC Name methyl 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfinylbutanoyl]amino]benzoate
SMILES (Canonical) CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)NC(CCS(=O)C)C(=O)NC3=CC=CC=C3C(=O)OC
SMILES (Isomeric) CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)N[C@@H](CCS(=O)C)C(=O)NC3=CC=CC=C3C(=O)OC
InChI InChI=1S/C22H24N6O7S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-36(4)34)18(29)25-13-8-6-5-7-12(13)21(32)35-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t14-,36?/m0/s1
InChI Key HBYOXRNNWKRVRJ-AWQBSFGZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24N6O7S
Molecular Weight 516.50 g/mol
Exact Mass 516.14271830 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.68
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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RefChem:171134
CHEMBL3315353
CHEBI:197982
methyl 2-((2s)-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridine-6-carboxamido)-4-(methylsulfinyl)butanamido)benzoate
methyl 2-[[(2S)-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulinylbutanoyl]amino]benzoate

2D Structure

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2D Structure of Penilumamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9359 93.59%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.3705 37.05%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8869 88.69%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8523 85.23%
P-glycoprotein inhibitior + 0.7373 73.73%
P-glycoprotein substrate + 0.6479 64.79%
CYP3A4 substrate + 0.6983 69.83%
CYP2C9 substrate - 0.6104 61.04%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.8227 82.27%
CYP2C9 inhibition - 0.6816 68.16%
CYP2C19 inhibition - 0.7985 79.85%
CYP2D6 inhibition - 0.9009 90.09%
CYP1A2 inhibition - 0.6833 68.33%
CYP2C8 inhibition + 0.6384 63.84%
CYP inhibitory promiscuity - 0.8110 81.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.6361 63.61%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9703 97.03%
Skin irritation - 0.7751 77.51%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4508 45.08%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8979 89.79%
Acute Oral Toxicity (c) III 0.6301 63.01%
Estrogen receptor binding + 0.5297 52.97%
Androgen receptor binding + 0.6401 64.01%
Thyroid receptor binding + 0.5855 58.55%
Glucocorticoid receptor binding + 0.7401 74.01%
Aromatase binding - 0.5110 51.10%
PPAR gamma + 0.6514 65.14%
Honey bee toxicity - 0.8125 81.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9256 92.56%

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 97.52% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.75% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.52% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.02% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.72% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.61% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.89% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.60% 94.42%
CHEMBL2535 P11166 Glucose transporter 89.66% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.23% 96.67%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.64% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.41% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.14% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.47% 95.50%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 86.57% 85.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.93% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.37% 86.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.55% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 83.18% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.73% 82.69%
CHEMBL3891 P07384 Calpain 1 82.63% 93.04%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.77% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.57% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 80.20% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 118708142
LOTUS LTS0083682
wikiData Q75057334