CL9902-3047 Screening compound: 3-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-5-(oxan-4-yl)-4H-1,2,4-triazole

CL9902-3047 Screening compound: 3-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-5-(oxan-4-yl)-4H-1,2,4-triazole
CL9902-3047 Screening compound: 3-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-5-(oxan-4-yl)-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound CL9902-3047
3-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-5-(oxan-4-yl)-4H-1,2,4-triazole

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

CL9902-3047

Molecular Formula

C20H27ClN4O3 (C20 H27 ClN4 O3)

Compound Name

3-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-5-(oxan-4-yl)-4H-1,2,4-triazole

IUPAC name

3-[(2S)-1-[(2-chloro-34-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-(oxan-4-yl)-4H-124-triazole

SMILES

COc1ccc(CN(CCC2)[C@@H]2c2nnc(C3CCOCC3)[nH]2)c(Cl)c1OC

InChI

InChI=1S/C20H27ClN4O3/c1-26-16-6-5-14(17(21)18(16)27-2)12-25-9-3-4-15(25)20-22-19(23-24-20)13-7-10-28-11-8-13/h5-6,13,15H,3-4,7-12H2,1-2H3,(H,22,23,24)/t15-/m0/s1

InChI Key

WIXNORHGCRAXTC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30458192

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.484

Distribution Coefficient, logD

1.009

Water Solubility, LogSw

-3.70

Polar Surface Area

61.158

Acid Dissociation Constant (pKa)

5.54

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

CL9902-3047 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with CL9902-3047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CL9902-3047?
Check Price and Availability of CL9902-3047, 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 CL9902-3047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CL9902-3047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CL9902-3047
  • 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 CL9902-3047 available by request