CM3701-2108 Screening compound: 3-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]pyrrolidin-3-yl}-1-[3-(trifluoromethyl)phenyl]urea

CM3701-2108 Screening compound: 3-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]pyrrolidin-3-yl}-1-[3-(trifluoromethyl)phenyl]urea
CM3701-2108 Screening compound: 3-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]pyrrolidin-3-yl}-1-[3-(trifluoromethyl)phenyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound CM3701-2108
3-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]pyrrolidin-3-yl}-1-[3-(trifluoromethyl)phenyl]urea

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

CM3701-2108

Molecular Formula

C20H23F3N6O (C20 H23 F3 N6 O)

Compound Name

3-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]pyrrolidin-3-yl}-1-[3-(trifluoromethyl)phenyl]urea

IUPAC name

3-{1-[5-(pyrrolidin-1-yl)pyridazin-3-yl]pyrrolidin-3-yl}-1-[3-(trifluoromethyl)phenyl]urea

SMILES

O=C(NC(CC1)CN1c1nncc(N2CCCC2)c1)Nc1cccc(C(F)(F)F)c1

InChI

InChI=1S/C20H23F3N6O/c21-20(22,23)14-4-3-5-15(10-14)25-19(30)26-16-6-9-29(13-16)18-11-17(12-24-27-18)28-7-1-2-8-28/h3-5,10-12,16H,1-2,6-9,13H2,(H2,25,26,30)/t16-/m0/s1

InChI Key

KTJLUTAJATZXGF-INIZCTEOSA-N

MDL Number (MFCD)

MFCD30458699

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.747

Distribution Coefficient, logD

3.633

Water Solubility, LogSw

-3.87

Polar Surface Area

63.103

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

6.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

CM3701-2108 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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 Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with CM3701-2108 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM3701-2108?
Check Price and Availability of CM3701-2108, 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 CM3701-2108 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM3701-2108
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM3701-2108
  • 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 CM3701-2108 available by request