S729-0098 Screening compound: [1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-isopropylpiperazino)methanone

S729-0098 Screening compound: [1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-isopropylpiperazino)methanone
S729-0098 Screening compound: [1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-isopropylpiperazino)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S729-0098
[1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-isopropylpiperazino)methanone

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

S729-0098

Molecular Formula

C21H33N3O2 (C21 H33 N3 O2)

Compound Name

[1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-isopropylpiperazino)methanone

IUPAC name

2-{1-benzyl-3-[4-(propan-2-yl)piperazine-1-carbonyl]pyrrolidin-3-yl}ethan-1-ol

SMILES

CC(C)N(CC1)CCN1C(C1(CCO)CN(Cc2ccccc2)CC1)=O

InChI

InChI=1S/C21H33N3O2/c1-18(2)23-11-13-24(14-12-23)20(26)21(9-15-25)8-10-22(17-21)16-19-6-4-3-5-7-19/h3-7,18,25H,8-17H2,1-2H3/t21-/m1/s1

InChI Key

MKQKSEULUBJYJN-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD31994121

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.474

Distribution Coefficient, logD

-0.953

Water Solubility, LogSw

-1.53

Polar Surface Area

41.438

Acid Dissociation Constant (pKa)

15.52

Base Dissociation Constant (pKb)

9.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S729-0098 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S729-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S729-0098?
Check Price and Availability of S729-0098, 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 S729-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S729-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S729-0098
  • 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 S729-0098 available by request