M191-0051 Screening compound: 2-({4-oxo-3-[(oxolan-2-yl)methyl]-3,4-dihydroquinazolin-2-yl}sulfanyl)-N-(4H-1,2,4-triazol-3-yl)acetamide

M191-0051 Screening compound: 2-({4-oxo-3-[(oxolan-2-yl)methyl]-3,4-dihydroquinazolin-2-yl}sulfanyl)-N-(4H-1,2,4-triazol-3-yl)acetamide
M191-0051 Screening compound: 2-({4-oxo-3-[(oxolan-2-yl)methyl]-3,4-dihydroquinazolin-2-yl}sulfanyl)-N-(4H-1,2,4-triazol-3-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M191-0051
2-({4-oxo-3-[(oxolan-2-yl)methyl]-3,4-dihydroquinazolin-2-yl}sulfanyl)-N-(4H-1,2,4-triazol-3-yl)acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

M191-0051

Molecular Formula

C17H18N6O3S (C17 H18 N6 O3 S)

Compound Name

2-({4-oxo-3-[(oxolan-2-yl)methyl]-3,4-dihydroquinazolin-2-yl}sulfanyl)-N-(4H-1,2,4-triazol-3-yl)acetamide

IUPAC name

2-({4-oxo-3-[(oxolan-2-yl)methyl]-34-dihydroquinazolin-2-yl}sulfanyl)-N-(4H-124-triazol-3-yl)acetamide

SMILES

O=C(CSC(N1CC2OCCC2)=Nc(cccc2)c2C1=O)Nc1nnc[nH]1

InChI

InChI=1S/C17H18N6O3S/c24-14(21-16-18-10-19-22-16)9-27-17-20-13-6-2-1-5-12(13)15(25)23(17)8-11-4-3-7-26-11/h1-2,5-6,10-11H,3-4,7-9H2,(H2,18,19,21,22,24)/t11-/m1/s1

InChI Key

GMRMFTSOIOPUNX-LLVKDONJSA-N

MDL Number (MFCD)

MFCD15141344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.279

Distribution Coefficient, logD

-0.293

Water Solubility, LogSw

-2.32

Polar Surface Area

94.412

Acid Dissociation Constant (pKa)

6.36

Base Dissociation Constant (pKb)

-0.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

M191-0051 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with M191-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M191-0051?
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What is the minimum amount of M191-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M191-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M191-0051
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of M191-0051 available by request