N'-[3-(2-formamidophenyl)-3-oxopropyl]-N-[4-(4-oxoquinazolin-3-yl)butyl]propanediamide

Details

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Internal ID d8d5aefc-feb6-407f-afdf-33f1d4226f91
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name N'-[3-(2-formamidophenyl)-3-oxopropyl]-N-[4-(4-oxoquinazolin-3-yl)butyl]propanediamide
SMILES (Canonical) C1=CC=C2C(=C1)C(=O)N(C=N2)CCCCNC(=O)CC(=O)NCCC(=O)C3=CC=CC=C3NC=O
SMILES (Isomeric) C1=CC=C2C(=C1)C(=O)N(C=N2)CCCCNC(=O)CC(=O)NCCC(=O)C3=CC=CC=C3NC=O
InChI InChI=1S/C25H27N5O5/c31-17-29-20-9-3-1-7-18(20)22(32)11-13-27-24(34)15-23(33)26-12-5-6-14-30-16-28-21-10-4-2-8-19(21)25(30)35/h1-4,7-10,16-17H,5-6,11-15H2,(H,26,33)(H,27,34)(H,29,31)
InChI Key AQUCEWIUTRCKGP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H27N5O5
Molecular Weight 477.50 g/mol
Exact Mass 477.20121898 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N'-[3-(2-formamidophenyl)-3-oxopropyl]-N-[4-(4-oxoquinazolin-3-yl)butyl]propanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8670 86.70%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Nucleus 0.8040 80.40%
OATP2B1 inhibitior - 0.8512 85.12%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8451 84.51%
P-glycoprotein inhibitior + 0.8245 82.45%
P-glycoprotein substrate + 0.6541 65.41%
CYP3A4 substrate + 0.6207 62.07%
CYP2C9 substrate - 0.5865 58.65%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition + 0.6363 63.63%
CYP2C19 inhibition - 0.6846 68.46%
CYP2D6 inhibition - 0.8274 82.74%
CYP1A2 inhibition - 0.7983 79.83%
CYP2C8 inhibition + 0.6813 68.13%
CYP inhibitory promiscuity + 0.7831 78.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6086 60.86%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9655 96.55%
Skin irritation - 0.8184 81.84%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7499 74.99%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.9275 92.75%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5524 55.24%
Acute Oral Toxicity (c) III 0.5738 57.38%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.5530 55.30%
Thyroid receptor binding - 0.5627 56.27%
Glucocorticoid receptor binding - 0.4773 47.73%
Aromatase binding - 0.5415 54.15%
PPAR gamma + 0.6967 69.67%
Honey bee toxicity - 0.8214 82.14%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL2581 P07339 Cathepsin D 97.98% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.94% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.18% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.45% 91.11%
CHEMBL2535 P11166 Glucose transporter 91.41% 98.75%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 91.05% 96.47%
CHEMBL4302 P08183 P-glycoprotein 1 90.21% 92.98%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 89.98% 85.83%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.57% 87.67%
CHEMBL3401 O75469 Pregnane X receptor 88.94% 94.73%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.67% 92.67%
CHEMBL4040 P28482 MAP kinase ERK2 88.50% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.28% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.20% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.88% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.45% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.02% 93.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.51% 93.81%
CHEMBL1781 P11387 DNA topoisomerase I 83.37% 97.00%
CHEMBL3891 P07384 Calpain 1 83.33% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.26% 94.00%

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.
Pentanema britannicum

Cross-Links

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PubChem 10096567
NPASS NPC191839
LOTUS LTS0224830
wikiData Q104917082