PlantaeDB Logo
Login Sign-up

N-[3-(4-aminobutylamino)propyl]-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide

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

Top
Internal ID 557b48a7-bdc1-4256-b64d-65f52f8c5145
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-[3-(4-aminobutylamino)propyl]-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H44N12O7/c1-29-12-15(37)33-13(11-32-23(27)28)20(40)35-16-17(38)18(39)22(36-10-5-14(26)34-24(36)42)43-19(16)21(41)31-9-4-8-30-7-3-2-6-25/h5,10,13,16-19,22,29-30,38-39H,2-4,6-9,11-12,25H2,1H3,(H,31,41)(H,33,37)(H,35,40)(H2,26,34,42)(H4,27,28,32)
InChI Key LCASODQCASDDLN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H44N12O7
Molecular Weight 612.70 g/mol
Exact Mass 612.34559179 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -6.10
Atomic LogP (AlogP) -6.26
H-Bond Acceptor 14
H-Bond Donor 11
Rotatable Bonds 17

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[3-(4-aminobutylamino)propyl]-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8304 83.04%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.4616 46.16%
OATP2B1 inhibitior - 0.5735 57.35%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7311 73.11%
BSEP inhibitior - 0.4863 48.63%
P-glycoprotein inhibitior + 0.7013 70.13%
P-glycoprotein substrate + 0.8249 82.49%
CYP3A4 substrate + 0.6665 66.65%
CYP2C9 substrate - 0.6024 60.24%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition - 0.9673 96.73%
CYP2C9 inhibition - 0.8826 88.26%
CYP2C19 inhibition - 0.9115 91.15%
CYP2D6 inhibition - 0.8798 87.98%
CYP1A2 inhibition - 0.8557 85.57%
CYP2C8 inhibition + 0.4664 46.64%
CYP inhibitory promiscuity - 0.9930 99.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5941 59.41%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9325 93.25%
Skin irritation - 0.7546 75.46%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6724 67.24%
Human Ether-a-go-go-Related Gene inhibition - 0.5474 54.74%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5701 57.01%
Acute Oral Toxicity (c) III 0.5440 54.40%
Estrogen receptor binding + 0.6348 63.48%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding + 0.5438 54.38%
Glucocorticoid receptor binding + 0.5536 55.36%
Aromatase binding + 0.6332 63.32%
PPAR gamma + 0.6512 65.12%
Honey bee toxicity - 0.8109 81.09%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.7759 77.59%

Targets

Top

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 99.31% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.49% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 95.16% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.85% 90.71%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.80% 87.16%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 93.71% 82.86%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.36% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.87% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.55% 94.73%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.10% 98.33%
CHEMBL3891 P07384 Calpain 1 88.64% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.90% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.85% 96.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.40% 88.42%
CHEMBL5028 O14672 ADAM10 85.04% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.88% 94.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.91% 98.05%
CHEMBL255 P29275 Adenosine A2b receptor 83.39% 98.59%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.65% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.37% 95.56%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.89% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.11% 83.10%

Plants that contains it

Top
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

Top
PubChem 78172789
LOTUS LTS0037604
wikiData Q104170803