S729-0070 Screening compound: [1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-methylpiperazino)methanone

S729-0070 Screening compound: [1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-methylpiperazino)methanone
S729-0070 Screening compound: [1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-methylpiperazino)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S729-0070
[1-benzyl-3-(2-hydroxyethyl)tetrahydro-1H-pyrrol-3-yl](4-methylpiperazino)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

S729-0070

Molecular Formula

C19H29N3O2 (C19 H29 N3 O2)

Compound Name

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

IUPAC name

2-[1-benzyl-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethan-1-ol

SMILES

CN(CC1)CCN1C(C1(CCO)CN(Cc2ccccc2)CC1)=O

InChI

InChI=1S/C19H29N3O2/c1-20-10-12-22(13-11-20)18(24)19(8-14-23)7-9-21(16-19)15-17-5-3-2-4-6-17/h2-6,23H,7-16H2,1H3/t19-/m1/s1

InChI Key

OPVHJICUEJDLQO-LJQANCHMSA-N

MDL Number (MFCD)

MFCD32010710

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.638

Distribution Coefficient, logD

-1.788

Water Solubility, LogSw

-1.22

Polar Surface Area

41.051

Acid Dissociation Constant (pKa)

15.52

Base Dissociation Constant (pKb)

9.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.16

S729-0070 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S729-0070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S729-0070?
Check Price and Availability of S729-0070, 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 S729-0070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S729-0070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S729-0070
  • 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 S729-0070 available by request