Details of the Drug

General Information of Drug (ID: DME71WA)

Drug Name

Q301

Synonyms

Boc-N-Me-Val-OH; 45170-31-8; Boc-N-methyl-L-valine; N-Boc-N-methyl-L-valine; Boc-MeVal-OH; (S)-2-((tert-Butoxycarbonyl)(methyl)amino)-3-methylbutanoic acid; Boc-N-a-methyl-L-valine; L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-; MFCD00038760; n-(tert-butoxycarbonyl)-n-methyl-l-valine; N-Boc-N-methylvaline; (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid; PubChem12254; Boc-N-Me-L-Val-OH; Boc-Nalpha-methyl-L-valine; Boc-N-; A-Methyl-L-valine; N-Boc-N-Methyl-L-Val-OH; SCHEMBL59435; DTXSID10426676; ZINC2391126; ANW-41482; AKOS015836686; AKOS015905243; AC-8571; AM82390; AT-5684; CS-W008976; AS-15695; BP-21374; AB0017502; Boc-N-Me-Val-OH, >=99.0% (TLC); DB-038153; 170B318; J-300310; N-alpha-t-Butyloxycarbonyl-N-alpha-methyl-L-valine; Valine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-; (2S)-(tert-Butoxycarbonyl-methyl-amino)-3-methyl-butyric acid; (s)-2-(t-butoxycarbonyl(methyl)amino)-3-methylbutanoic acid; (s)-2-(tert-butoxycarbonyl(methyl)amino)-3-methylbutanoic acid; (S)-2-(tert-butoxycarbonyl-methyl-amino)-3-methyl-butyric acid; (2S)-2-[[(tert-butoxy)carbonyl](methyl)amino]-3-methyl butanoic acid; (2S)-2-[[(tert-Butoxy)carbonyl](methyl)amino]-3-methylbutanoic acid; (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoicacid

Indication

Disease Entry	ICD 11	Status	REF
Atopic dermatitis	EA80	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

231.29

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H21NO4
IUPAC Name: (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
Canonical SMILES: CC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChI: InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)/t8-/m0/s1
InChIKey: XPUAXAVJMJDPDH-QMMMGPOBSA-N

Cross-matching ID

PubChem CID: 7010608
CAS Number: 45170-31-8
TTD ID: DES36M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Atopic dermatitis

ICD Disease Classification

EA80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03571620) Safety and Efficacy Study of Q301 in Mild to Moderate Adolescents and Adults Atopic Dermatitis Patients. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of Qurient.