S213-1594 Screening compound: 1-cyclohexyl-3-methyl-3-[(oxolan-3-yl)methyl]urea

S213-1594 Screening compound: 1-cyclohexyl-3-methyl-3-[(oxolan-3-yl)methyl]urea
S213-1594 Screening compound: 1-cyclohexyl-3-methyl-3-[(oxolan-3-yl)methyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S213-1594
1-cyclohexyl-3-methyl-3-[(oxolan-3-yl)methyl]urea

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

S213-1594

Molecular Formula

C13H24N2O2 (C13 H24 N2 O2)

Compound Name

1-cyclohexyl-3-methyl-3-[(oxolan-3-yl)methyl]urea

IUPAC name

1-cyclohexyl-3-methyl-3-[(oxolan-3-yl)methyl]urea

SMILES

CN(CC1COCC1)C(NC1CCCCC1)=O

InChI

InChI=1S/C13H24N2O2/c1-15(9-11-7-8-17-10-11)13(16)14-12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,14,16)/t11-/m1/s1

InChI Key

RAFQXNKTIIRCMU-LLVKDONJSA-N

MDL Number (MFCD)

MFCD30462338

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

240.35

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.302

Distribution Coefficient, logD

2.302

Water Solubility, LogSw

-2.25

Polar Surface Area

35.222

Acid Dissociation Constant (pKa)

16.54

Base Dissociation Constant (pKb)

2.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

92.31

S213-1594 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S213-1594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S213-1594?
Check Price and Availability of S213-1594, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S213-1594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S213-1594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S213-1594
  • 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 S213-1594 available by request