Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: 2EMW41BM77
CAS number: 22951-96-8
InChI Key: WTOFYLAWDLQMBZ-LURJTMIESA-N
InChI: InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
IUPAC Name: (2S)-2-amino-3-(thiophen-2-yl)propanoic acid
SMILES: N[C@@H](CC1=CC=CS1)C(O)=O

References

General References

Not Available

External Links

PubChem Compound: 146719
PubChem Substance: 46504951
ChemSpider: 129413
ChEMBL: CHEMBL1236302
ZINC: ZINC000004141711
PDBe Ligand: TIH

PDB Entries

1bdk / 1eoj / 1kw0 / 1mmk / 4oz6 / 4trw / 4try / 4trz / 5lht

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.61 mg/mL	ALOGPS
logP	-1.8	ALOGPS
logP	-1.3	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.6	Chemaxon
pKa (Strongest Basic)	9.27	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	63.32 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	42.12 m³·mol^-1	Chemaxon
Polarizability	16.88 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.964
Blood Brain Barrier	+	0.8286
Caco-2 permeable	+	0.5145
P-glycoprotein substrate	Non-substrate	0.6881
P-glycoprotein inhibitor I	Non-inhibitor	0.9893
P-glycoprotein inhibitor II	Non-inhibitor	0.9902
Renal organic cation transporter	Non-inhibitor	0.9225
CYP450 2C9 substrate	Non-substrate	0.772
CYP450 2D6 substrate	Non-substrate	0.8128
CYP450 3A4 substrate	Non-substrate	0.8201
CYP450 1A2 substrate	Non-inhibitor	0.8866
CYP450 2C9 inhibitor	Non-inhibitor	0.9244
CYP450 2D6 inhibitor	Non-inhibitor	0.9638
CYP450 2C19 inhibitor	Non-inhibitor	0.9211
CYP450 3A4 inhibitor	Non-inhibitor	0.9606
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.951
Ames test	Non AMES toxic	0.8124
Carcinogenicity	Non-carcinogens	0.8789
Biodegradation	Ready biodegradable	0.7437
Rat acute toxicity	2.0284 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9941
hERG inhibition (predictor II)	Non-inhibitor	0.9659

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-9500000000-c75a7f746e9604ab7c90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0900000000-a0439ec884181a37aabb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3900000000-903b127e771018ff7274
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-8e76eea54eac5bf1166a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9600000000-3d47dfdcf6ea3de3d902
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ldj-9400000000-da713e2498f3644a76f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-9000000000-db71165b12c4f8b0cf75
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	134.5419701	predicted	DarkChem Lite v0.1.0
[M-H]-	129.9634	predicted	DeepCCS 1.0 (2019)
[M+H]+	135.0558701	predicted	DarkChem Lite v0.1.0
[M+H]+	133.79076	predicted	DeepCCS 1.0 (2019)
[M+Na]+	134.2301701	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.94743	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Phenylalanine-4-hydroxylase

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Catalyzes the hydroxylation of L-phenylalanine to L-tyrosine
Specific Function: iron ion binding
Gene Name: PAH
Uniprot ID: P00439
Uniprot Name: Phenylalanine-4-hydroxylase
Molecular Weight: 51861.565 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52

beta-2-Thienyl-L-alanine

Identification

Structure for beta-2-Thienyl-L-alanine (DB03673)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References