This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
MM3122
DrugBank Accession Number
DB16737
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 665.77
Monoisotopic: 665.274401186
Chemical Formula
C31H39N9O6S
Synonyms
  • Ac-GQFR-kbt
External IDs
  • GTPL11533
  • MM 3122
  • MM-3122
  • MM3122

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTransmembrane protease serine 2
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Adverseeffects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZEPMYXYJCBQSLH-VABKMULXSA-N
InChI
InChI=1S/C31H39N9O6S/c1-18(41)36-17-26(43)37-22(13-14-25(32)42)28(45)39-23(16-19-8-3-2-4-9-19)29(46)38-21(11-7-15-35-31(33)34)27(44)30-40-20-10-5-6-12-24(20)47-30/h2-6,8-10,12,21-23H,7,11,13-17H2,1H3,(H2,32,42)(H,36,41)(H,37,43)(H,38,46)(H,39,45)(H4,33,34,35)/t21-,22-,23-/m0/s1
IUPAC Name
(2S)-N-[(1S)-1-{[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl]-2-(2-acetamidoacetamido)pentanediamide
SMILES
CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC2=CC=CC=C2S1

References

General References
Not Available
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0092 mg/mLALOGPS
logP0.59ALOGPS
logP-1.5ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)10.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area253.85 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity172.07 m3·mol-1ChemAxon
Polarizability69.65 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Plasma membrane-anchored serine protease that participates in proteolytic cascades of relevance for the normal physiologic function of the prostate (PubMed:25122198). Androgen-induced TMPRSS2 activates several substrates that include pro-hepatocyte growth factor/HGF, the protease activated receptor-2/F2RL1 or matriptase/ST14 leading to extracellular matrix disruption and metastasis of prostate cancer cells (PubMed:15537383, PubMed:26018085, PubMed:25122198). In addition, activates trigeminal neurons and contribute to both spontaneous pain and mechanical allodynia (By similarity).
Specific Function
Scavenger receptor activity
Gene Name
TMPRSS2
Uniprot ID
O15393
Uniprot Name
Transmembrane protease serine 2
Molecular Weight
53858.845 Da
References
  1. Mahoney M, Damalanka VC, Tartell MA, Chung DH, Lourenco AL, Pwee D, Mayer Bridwell AE, Hoffmann M, Voss J, Karmakar P, Azouz NP, Klingler AM, Rothlauf PW, Thompson CE, Lee M, Klampfer L, Stallings CL, Rothenberg ME, Pohlmann S, Whelan SPJ, O'Donoghue AJ, Craik CS, Janetka JW: A novel class of TMPRSS2 inhibitors potently block SARS-CoV-2 and MERS-CoV viral entry and protect human epithelial lung cells. Proc Natl Acad Sci U S A. 2021 Oct 26;118(43). pii: 2108728118. doi: 10.1073/pnas.2108728118. [Article]

Drug created at October 15, 2021 21:46 / Updated at October 16, 2021 06:06