S694-1118 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-methyl-2-(pyridin-3-yl)-1H-imidazol-1-yl]pyrrolidine-1-carboxamide

S694-1118 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-methyl-2-(pyridin-3-yl)-1H-imidazol-1-yl]pyrrolidine-1-carboxamide
S694-1118 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-methyl-2-(pyridin-3-yl)-1H-imidazol-1-yl]pyrrolidine-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S694-1118
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-methyl-2-(pyridin-3-yl)-1H-imidazol-1-yl]pyrrolidine-1-carboxamide

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

S694-1118

Molecular Formula

C22H23N5O3 (C22 H23 N5 O3)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-methyl-2-(pyridin-3-yl)-1H-imidazol-1-yl]pyrrolidine-1-carboxamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-3-[5-methyl-2-(pyridin-3-yl)-1H-imidazol-1-yl]pyrrolidine-1-carboxamide

SMILES

Cc1cnc(-c2cnccc2)n1C(CC1)CN1C(Nc(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C22H23N5O3/c1-15-12-24-21(16-3-2-7-23-13-16)27(15)18-6-8-26(14-18)22(28)25-17-4-5-19-20(11-17)30-10-9-29-19/h2-5,7,11-13,18H,6,8-10,14H2,1H3,(H,25,28)/t18-/m1/s1

InChI Key

GWAIBDPBGARYCU-GOSISDBHSA-N

MDL Number (MFCD)

MFCD32225932

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.212

Distribution Coefficient, logD

0.292

Water Solubility, LogSw

-1.40

Polar Surface Area

62.645

Acid Dissociation Constant (pKa)

12.35

Base Dissociation Constant (pKb)

8.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

S694-1118 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S694-1118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S694-1118?
Check Price and Availability of S694-1118, 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 S694-1118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S694-1118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S694-1118
  • 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 S694-1118 available by request