5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Details

Top
Internal ID bb496d8a-1540-4695-bb10-1d52704f7cfe
Taxonomy Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Imidazolyl carboxylic acids and derivatives
IUPAC Name 5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILES (Canonical) C1C2=C(C(S1)CCCCC(=O)O)NC(=O)N2
SMILES (Isomeric) C1C2=C([C@@H](S1)CCCCC(=O)O)NC(=O)N2
InChI InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h7H,1-5H2,(H,13,14)(H2,11,12,15)/t7-/m0/s1
InChI Key BPARNYZCFXOEKY-ZETCQYMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C10H14N2O3S
Molecular Weight 242.30 g/mol
Exact Mass 242.07251349 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9836 98.36%
Caco-2 - 0.7569 75.69%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7873 78.73%
OATP2B1 inhibitior - 0.8485 84.85%
OATP1B1 inhibitior + 0.9367 93.67%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8473 84.73%
P-glycoprotein inhibitior - 0.9532 95.32%
P-glycoprotein substrate - 0.8732 87.32%
CYP3A4 substrate - 0.5840 58.40%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition - 0.6519 65.19%
CYP2C9 inhibition - 0.8533 85.33%
CYP2C19 inhibition - 0.7879 78.79%
CYP2D6 inhibition - 0.8697 86.97%
CYP1A2 inhibition - 0.7477 74.77%
CYP2C8 inhibition - 0.9180 91.80%
CYP inhibitory promiscuity - 0.9395 93.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6413 64.13%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.8295 82.95%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6176 61.76%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.8581 85.81%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6406 64.06%
Acute Oral Toxicity (c) III 0.6756 67.56%
Estrogen receptor binding + 0.5299 52.99%
Androgen receptor binding - 0.8197 81.97%
Thyroid receptor binding - 0.6199 61.99%
Glucocorticoid receptor binding - 0.5234 52.34%
Aromatase binding - 0.7078 70.78%
PPAR gamma + 0.5214 52.14%
Honey bee toxicity - 0.9571 95.71%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 0.7954 79.54%

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 96.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.82% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.12% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.96% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 86.98% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.87% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.44% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.28% 93.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.99% 95.56%
CHEMBL1781 P11387 DNA topoisomerase I 81.84% 97.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.02% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 80.51% 83.82%

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.
Panax ginseng
Raphanus raphanistrum subsp. sativus

Cross-Links

Top
PubChem 56940701
NPASS NPC310075