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FR 901537

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 f126cc4a-114e-4402-96a8-d9156f2c4c82
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name (2R)-2,4-dihydroxy-N-[3-[2-[(6-hydroxy-2-oxo-1H-benzo[f][1,4]benzothiazin-5-yl)sulfanyl]ethylamino]-3-oxopropyl]-3,3-dimethylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H29N3O6S2/c1-23(2,12-27)21(31)22(32)25-8-7-15(28)24-9-10-33-20-18(30)14-6-4-3-5-13(14)17-19(20)34-11-16(29)26-17/h3-6,21,27,30-31H,7-12H2,1-2H3,(H,24,28)(H,25,32)(H,26,29)/t21-/m0/s1
InChI Key HKEFKAJRMICMPZ-NRFANRHFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C23H29N3O6S2
Molecular Weight 507.60 g/mol
Exact Mass 507.14977800 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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161162-21-6
fr901537
Butanamide, N-(3-((2-((2,3-dihydro-6-hydroxy-2-oxo-1H-naphtho(2,1-b)(1,4)thiazin-5-yl)thio)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethyl-, (R)-
FR-901537
DTXSID10167072
FR90I537
AKOS040748391
(2R)-2,4-dihydroxy-N-[3-[2-[(6-hydroxy-2-oxo-1H-benzo[f][1,4]benzothiazin-5-yl)sulfanyl]ethylamino]-3-oxopropyl]-3,3-dimethylbutanamide
(R)-N-(3-((2-((2,3-Dihydro-6-hydroxy-2-oxo-1H-naphtho(2,1-b)(1,4)thiazin-5-yl)thio)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
N-(2-(2-(2,3-Dihydro-6-hydroxy-2-oxo-1H-naphtho(2,1-b)(1,4)thiazin-5-ylthio)ethylaminocarbonyl)ethyl)-2,4-dihydroxy-3,3-dimethylbutyramide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of FR 901537

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7980 79.80%
Caco-2 - 0.8941 89.41%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6824 68.24%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8931 89.31%
P-glycoprotein inhibitior + 0.6202 62.02%
P-glycoprotein substrate + 0.6922 69.22%
CYP3A4 substrate + 0.6782 67.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7837 78.37%
CYP3A4 inhibition - 0.6839 68.39%
CYP2C9 inhibition - 0.7433 74.33%
CYP2C19 inhibition - 0.5676 56.76%
CYP2D6 inhibition - 0.8539 85.39%
CYP1A2 inhibition - 0.7998 79.98%
CYP2C8 inhibition + 0.5437 54.37%
CYP inhibitory promiscuity - 0.7778 77.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6044 60.44%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9639 96.39%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4010 40.10%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5426 54.26%
skin sensitisation - 0.8500 85.00%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9342 93.42%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.6302 63.02%
Androgen receptor binding + 0.6470 64.70%
Thyroid receptor binding + 0.6160 61.60%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5921 59.21%
PPAR gamma + 0.6518 65.18%
Honey bee toxicity - 0.8242 82.42%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8879 88.79%

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 99.35% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.17% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.71% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.03% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.13% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.70% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.66% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.52% 92.88%
CHEMBL2996 Q05655 Protein kinase C delta 89.28% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 89.01% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.48% 99.17%
CHEMBL2535 P11166 Glucose transporter 88.17% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.14% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.38% 85.14%
CHEMBL4208 P20618 Proteasome component C5 86.79% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.68% 95.83%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.47% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.20% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.45% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.16% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 157823
LOTUS LTS0250419
wikiData Q75063204