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: Not Available
CAS number: Not Available
InChI Key: IHBAVXVTGLANPI-QMMMGPOBSA-N
InChI: InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
IUPAC Name: (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one
SMILES: [H][C@](N)(C(C)C)C(=O)N1CCCC1

References

General References

Not Available

External Links

PubChem Compound: 447256
PubChem Substance: 46508828
ChemSpider: 394403
BindingDB: 50178428
ChEMBL: CHEMBL383705
ZINC: ZINC000000007335
PDBe Ligand: A3M

PDB Entries

1n1m

Clinical Trials

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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	244.0 mg/mL	ALOGPS
logP	0.26	ALOGPS
logP	0.35	Chemaxon
logS	0.16	ALOGPS
pKa (Strongest Basic)	8.51	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	46.33 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	48.65 m³·mol^-1	Chemaxon
Polarizability	19.77 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.9848
Blood Brain Barrier	+	0.972
Caco-2 permeable	+	0.5
P-glycoprotein substrate	Substrate	0.6543
P-glycoprotein inhibitor I	Non-inhibitor	0.8982
P-glycoprotein inhibitor II	Non-inhibitor	0.9843
Renal organic cation transporter	Non-inhibitor	0.6512
CYP450 2C9 substrate	Non-substrate	0.8594
CYP450 2D6 substrate	Non-substrate	0.7328
CYP450 3A4 substrate	Substrate	0.5071
CYP450 1A2 substrate	Non-inhibitor	0.8694
CYP450 2C9 inhibitor	Non-inhibitor	0.9346
CYP450 2D6 inhibitor	Non-inhibitor	0.8255
CYP450 2C19 inhibitor	Non-inhibitor	0.7797
CYP450 3A4 inhibitor	Non-inhibitor	0.9866
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.8819
Ames test	Non AMES toxic	0.8329
Carcinogenicity	Non-carcinogens	0.8815
Biodegradation	Not ready biodegradable	0.6598
Rat acute toxicity	2.2912 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9688
hERG inhibition (predictor II)	Non-inhibitor	0.8454

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	splash10-00dm-9200000000-e007822d80b591509532
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9300000000-c9a7a0b6664b10f2a203
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-daaa3f6a745db2381914
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-ce053205d3eae3d3140d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ba-9400000000-2635ae2e8d9ade42f928
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-c25aa14d4363c4f7ed92
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0596-9100000000-f1db7a077d88949e616a
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]-	143.713561	predicted	DarkChem Lite v0.1.0
[M-H]-	142.73308	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.109461	predicted	DarkChem Lite v0.1.0
[M+H]+	145.12866	predicted	DeepCCS 1.0 (2019)
[M+Na]+	143.394161	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.38718	predicted	DeepCCS 1.0 (2019)

Targets

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Property	Measurement	pH	Temperature (°C)	References
IC 50 (nM)	4000	N/A	N/A	A29754 / A29755
IC 50 (nM)	3000	N/A	N/A	A29756
IC 50 (nM)	5400	N/A	N/A	A29627
Ki (nM)	2000	N/A	N/A	A28361
Ki (nM)	470	N/A	N/A	A18427

Details1. Dipeptidyl peptidase 4

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation (PubMed:10900005, PubMed:10951221, PubMed:11772392, PubMed:17287217). Acts as a positive regulator of T-cell coactivation, by binding at least ADA, CAV1, IGF2R, and PTPRC (PubMed:10900005, PubMed:10951221, PubMed:11772392, PubMed:14691230). Its binding to CAV1 and CARD11 induces T-cell proliferation and NF-kappa-B activation in a T-cell receptor/CD3-dependent manner (PubMed:17287217). Its interaction with ADA also regulates lymphocyte-epithelial cell adhesion (PubMed:11772392). In association with FAP is involved in the pericellular proteolysis of the extracellular matrix (ECM), the migration and invasion of endothelial cells into the ECM (PubMed:10593948, PubMed:16651416). May be involved in the promotion of lymphatic endothelial cells adhesion, migration and tube formation (PubMed:18708048). When overexpressed, enhanced cell proliferation, a process inhibited by GPC3 (PubMed:17549790). Acts also as a serine exopeptidase with a dipeptidyl peptidase activity that regulates various physiological processes by cleaving peptides in the circulation, including many chemokines, mitogenic growth factors, neuropeptides and peptide hormones such as brain natriuretic peptide 32 (PubMed:10570924, PubMed:16254193). Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline (PubMed:10593948)
Specific Function: aminopeptidase activity
Gene Name: DPP4
Uniprot ID: P27487
Uniprot Name: Dipeptidyl peptidase 4
Molecular Weight: 88277.935 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]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22

2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One

Identification

Structure for 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One (DB01884)

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