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SP-Chymostatin B

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 8964268a-d3a1-419c-9a98-9b28d4e04cea
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H41N7O6/c1-19(2)25(27(40)34-22(18-38)16-20-10-5-3-6-11-20)37-26(39)23(14-9-15-33-29(31)32)35-30(43)36-24(28(41)42)17-21-12-7-4-8-13-21/h3-8,10-13,18-19,22-25H,9,14-17H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,31,32,33)(H2,35,36,43)/t22-,23-,24-,25-/m0/s1
InChI Key SABSBIPNNYDZRS-QORCZRPOSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C30H41N7O6
Molecular Weight 595.70 g/mol
Exact Mass 595.31183205 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.47
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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70857-49-7
L-Valinamide, N(sup 2)-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl-N-(1-formyl-2-phenylethyl)-, (1(S),2(S))-
alpha-Mapi
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
.alpha.-MAPI
Phe-CO-Arg-Val-L-Phe-H
alpha-MAPI, >=95%, solid
DTXSID20221093
AKOS030531673
(2S)-2-[[(1S)-4-(diaminomethylideneamino)-1-[[(1S)-2-methyl-1-[[(2S)-1-oxo-3-phenyl-propan-2-yl]carbamoyl]propyl]carbamoyl]butyl]carbamoylamino]-3-phenyl-propanoic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of SP-Chymostatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7647 76.47%
Caco-2 - 0.8921 89.21%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7932 79.32%
OATP2B1 inhibitior + 0.5680 56.80%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9531 95.31%
P-glycoprotein inhibitior + 0.7226 72.26%
P-glycoprotein substrate + 0.8277 82.77%
CYP3A4 substrate + 0.5995 59.95%
CYP2C9 substrate + 0.8149 81.49%
CYP2D6 substrate - 0.8490 84.90%
CYP3A4 inhibition - 0.6897 68.97%
CYP2C9 inhibition - 0.8363 83.63%
CYP2C19 inhibition - 0.8083 80.83%
CYP2D6 inhibition - 0.9220 92.20%
CYP1A2 inhibition - 0.9231 92.31%
CYP2C8 inhibition - 0.6951 69.51%
CYP inhibitory promiscuity - 0.9667 96.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9488 94.88%
Skin irritation - 0.8060 80.60%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4739 47.39%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6162 61.62%
skin sensitisation - 0.8780 87.80%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5990 59.90%
Acute Oral Toxicity (c) III 0.6670 66.70%
Estrogen receptor binding + 0.7267 72.67%
Androgen receptor binding + 0.6334 63.34%
Thyroid receptor binding + 0.5556 55.56%
Glucocorticoid receptor binding + 0.6419 64.19%
Aromatase binding - 0.4947 49.47%
PPAR gamma + 0.7513 75.13%
Honey bee toxicity - 0.9117 91.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8620 86.20%

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
CHEMBL4072 P07858 Cathepsin B 99.90% 93.67%
CHEMBL2581 P07339 Cathepsin D 99.31% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.03% 96.61%
CHEMBL3492 P49721 Proteasome Macropain subunit 97.57% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.57% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.17% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.63% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.54% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 94.42% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.11% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.60% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.96% 91.11%
CHEMBL3891 P07384 Calpain 1 91.91% 93.04%
CHEMBL1255126 O15151 Protein Mdm4 89.85% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.60% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 88.15% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.04% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.59% 93.00%
CHEMBL5028 O14672 ADAM10 85.09% 97.50%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.30% 98.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.17% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.08% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 82.46% 94.73%
CHEMBL2535 P11166 Glucose transporter 81.00% 98.75%

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 72355
LOTUS LTS0028158
wikiData Q83098698