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Padanamide A

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 236666b0-9c09-43ba-89fb-29f4f9f5eee4
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S)-N-[(2S,3S,4S)-5-[[(3S)-1-carbamoyl-2-oxopyrrolidin-3-yl]amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-carboxamide
SMILES (Canonical) CC(C)C(C(C(=O)N1C(CCCN1)C(=O)NC(CC2=CC=CC=C2)C(C(C)C(=O)NC3CCN(C3=O)C(=O)N)O)NC(=O)COC)O
SMILES (Isomeric) C[C@@H]([C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCNN2C(=O)[C@@H]([C@@H](C(C)C)O)NC(=O)COC)O)C(=O)N[C@H]3CCN(C3=O)C(=O)N
InChI InChI=1S/C31H47N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,17-18,20-22,24-26,33,40-41H,8,11-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39)/t18-,20-,21-,22-,24+,25+,26-/m0/s1
InChI Key IAYPOIKGUHHBAU-DYTCPEOESA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H47N7O9
Molecular Weight 661.70 g/mol
Exact Mass 661.34352610 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -1.85
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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(3S)-N-[(2S,3S,4S)-5-[[(3S)-1-carbamoyl-2-oxopyrrolidin-3-yl]amino]-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-[(2R,3R)-3-hydroxy-2-[(2-methoxyacetyl)amino]-4-methylpentanoyl]diazinane-3-carboxamide
(3S)-N-((2S,3S,4S)-5-(((3S)-1-carbamoyl-2-oxopyrrolidin-3-yl)amino)-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl)-2-((2R,3R)-3-hydroxy-2-((2-methoxyacetyl)amino)-4-methylpentanoyl)diazinane-3-carboxamide
RefChem:915108
(3S)-N-((2S,3S,4S)-5-((1-carbamoyl-2-oxopyrrolidin-3-yl)amino)-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl)-2-((2R,3R)-3-hydroxy-2-((2-methoxyacetyl)amino)-4-methylpentanoyl)diazinane-3-carboxamide
Padanamide A
1314881-80-5
(S)-N-((2S,3S,4S)-5-(((S)-1-carbamoyl-2-oxopyrrolidin-3-yl)amino)-3-hydroxy-4-methyl-5-oxo-1-phenylpentan-2-yl)-2-((2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl)hexahydropyridazine-3-carboxamide
orb1694213
CHEMBL3633597
SCHEMBL29885274
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Padanamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6372 63.72%
Caco-2 - 0.8474 84.74%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4691 46.91%
OATP2B1 inhibitior + 0.5728 57.28%
OATP1B1 inhibitior + 0.8889 88.89%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8344 83.44%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate + 0.8400 84.00%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate + 0.5240 52.40%
CYP2D6 substrate - 0.8063 80.63%
CYP3A4 inhibition - 0.9194 91.94%
CYP2C9 inhibition - 0.8491 84.91%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.9104 91.04%
CYP1A2 inhibition - 0.9163 91.63%
CYP2C8 inhibition + 0.4637 46.37%
CYP inhibitory promiscuity - 0.9862 98.62%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5614 56.14%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9331 93.31%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4712 47.12%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5817 58.17%
Acute Oral Toxicity (c) III 0.6225 62.25%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.6615 66.15%
Thyroid receptor binding + 0.5467 54.67%
Glucocorticoid receptor binding + 0.6449 64.49%
Aromatase binding + 0.5789 57.89%
PPAR gamma + 0.7317 73.17%
Honey bee toxicity - 0.8290 82.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.7538 75.38%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.80% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.91% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.05% 93.03%
CHEMBL230 P35354 Cyclooxygenase-2 94.81% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.43% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.35% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.19% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.39% 97.14%
CHEMBL3837 P07711 Cathepsin L 90.63% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.33% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.86% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.76% 97.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.17% 98.33%
CHEMBL4072 P07858 Cathepsin B 88.10% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.96% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.75% 93.00%
CHEMBL2535 P11166 Glucose transporter 86.92% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.75% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 86.59% 90.20%
CHEMBL5028 O14672 ADAM10 86.38% 97.50%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 84.47% 97.15%
CHEMBL4208 P20618 Proteasome component C5 83.91% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.93% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.93% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.80% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.78% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 81.66% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.53% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.28% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.20% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.02% 91.11%

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 53483403
LOTUS LTS0132542
wikiData Q77514420