S729-0066 Screening compound: 2-[1-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]ethan-1-ol

S729-0066 Screening compound: 2-[1-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]ethan-1-ol
S729-0066 Screening compound: 2-[1-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S729-0066
2-[1-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]ethan-1-ol

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

S729-0066

Molecular Formula

C20H31N3O2 (C20 H31 N3 O2)

Compound Name

2-[1-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]ethan-1-ol

IUPAC name

2-[1-benzyl-3-(4-methyl-14-diazepane-1-carbonyl)pyrrolidin-3-yl]ethan-1-ol

SMILES

CN(CCC1)CCN1C(C1(CCO)CN(Cc2ccccc2)CC1)=O

InChI

InChI=1S/C20H31N3O2/c1-21-10-5-11-23(14-13-21)19(25)20(9-15-24)8-12-22(17-20)16-18-6-3-2-4-7-18/h2-4,6-7,24H,5,8-17H2,1H3

InChI Key

SVQCYEYMGNDILO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31994117

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.49

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

0.852

Distribution Coefficient, logD

-1.575

Water Solubility, LogSw

-1.18

Polar Surface Area

41.382

Acid Dissociation Constant (pKa)

15.52

Base Dissociation Constant (pKb)

9.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

S729-0066 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S729-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S729-0066?
Check Price and Availability of S729-0066, 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 S729-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S729-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S729-0066
  • 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 S729-0066 available by request