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2-amino-N-[1-[[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide

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 766fd4f7-e3dc-4b56-a2dd-5b10a8549d6d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-amino-N-[1-[[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide
SMILES (Canonical) CC(C(=O)NC(C)C(=O)NC1C2CC(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N
SMILES (Isomeric) CC(C(=O)NC(C)C(=O)NC1C2CC(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N
InChI InChI=1S/C17H25Cl2N3O6/c1-6(20)13(25)21-7(2)14(26)22-12-9-4-8(23)5-10(24)11(9)15(27)28-17(12,3)16(18)19/h6-9,12,16,23-24H,4-5,20H2,1-3H3,(H,21,25)(H,22,26)
InChI Key KHGMZWVYYCQZEC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H25Cl2N3O6
Molecular Weight 438.30 g/mol
Exact Mass 437.1120409 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.03
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-N-[1-[[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8149 81.49%
Caco-2 - 0.7718 77.18%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4537 45.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8566 85.66%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7440 74.40%
P-glycoprotein inhibitior - 0.6846 68.46%
P-glycoprotein substrate + 0.7787 77.87%
CYP3A4 substrate + 0.6550 65.50%
CYP2C9 substrate - 0.8029 80.29%
CYP2D6 substrate - 0.8445 84.45%
CYP3A4 inhibition - 0.9221 92.21%
CYP2C9 inhibition - 0.8030 80.30%
CYP2C19 inhibition - 0.7781 77.81%
CYP2D6 inhibition - 0.9015 90.15%
CYP1A2 inhibition - 0.8278 82.78%
CYP2C8 inhibition - 0.7003 70.03%
CYP inhibitory promiscuity - 0.8771 87.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Danger 0.4716 47.16%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9794 97.94%
Skin irritation - 0.7374 73.74%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4139 41.39%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6374 63.74%
skin sensitisation - 0.8379 83.79%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7531 75.31%
Acute Oral Toxicity (c) III 0.5214 52.14%
Estrogen receptor binding + 0.5619 56.19%
Androgen receptor binding + 0.6309 63.09%
Thyroid receptor binding + 0.6815 68.15%
Glucocorticoid receptor binding + 0.8004 80.04%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.5102 51.02%
Honey bee toxicity - 0.7956 79.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8323 83.23%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.53% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.12% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.83% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.13% 96.61%
CHEMBL299 P17252 Protein kinase C alpha 93.46% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.95% 97.09%
CHEMBL236 P41143 Delta opioid receptor 92.64% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.38% 96.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.05% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.09% 96.77%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.04% 91.38%
CHEMBL221 P23219 Cyclooxygenase-1 88.69% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.12% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 86.08% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.04% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.73% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.45% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.91% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.33% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.20% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.94% 98.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.91% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 80.79% 94.73%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 80.56% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.36% 89.34%

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.
Condalia buxifolia

Cross-Links

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PubChem 76185992
LOTUS LTS0228933
wikiData Q105125441