S823-1116 Screening compound: N-[4-(HYDROXYMETHYL)-1-(PYRIMIDIN-4-YL)PYRROLIDIN-3-YL]-3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANAMIDE

S823-1116 Screening compound: N-[4-(HYDROXYMETHYL)-1-(PYRIMIDIN-4-YL)PYRROLIDIN-3-YL]-3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANAMIDE
S823-1116 Screening compound: N-[4-(HYDROXYMETHYL)-1-(PYRIMIDIN-4-YL)PYRROLIDIN-3-YL]-3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S823-1116
N-[4-(HYDROXYMETHYL)-1-(PYRIMIDIN-4-YL)PYRROLIDIN-3-YL]-3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANAMIDE

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

S823-1116

Molecular Formula

C18H26N6O2 (C18 H26 N6 O2)

Compound Name

N-[4-(HYDROXYMETHYL)-1-(PYRIMIDIN-4-YL)PYRROLIDIN-3-YL]-3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANAMIDE

IUPAC name

N-[(3S4R)-4-(hydroxymethyl)-1-(pyrimidin-4-yl)pyrrolidin-3-yl]-3-(135-trimethyl-1H-pyrazol-4-yl)propanamide

SMILES

Cc1c(CCC(N[C@@H](C2)[C@@H](CO)CN2c2ncncc2)=O)c(C)nn1C

InChI

InChI=1S/C18H26N6O2/c1-12-15(13(2)23(3)22-12)4-5-18(26)21-16-9-24(8-14(16)10-25)17-6-7-19-11-20-17/h6-7,11,14,16,25H,4-5,8-10H2,1-3H3,(H,21,26)/t14-,16+/m1/s1

InChI Key

KDQYYVSYSDUQJB-ZBFHGGJFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.179

Distribution Coefficient, logD

-0.179

Water Solubility, LogSw

-1.29

Polar Surface Area

79.655

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

4.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S823-1116 in Drug Discovery

Included in Screening Libraries

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 S823-1116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S823-1116?
Check Price and Availability of S823-1116, 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 S823-1116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S823-1116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S823-1116
  • 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 S823-1116 available by request