D398-0137 Screening compound: 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one

D398-0137 Screening compound: 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one
D398-0137 Screening compound: 1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0137
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one

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

D398-0137

Molecular Formula

C20H21ClF3N3O (C20 H21 ClF3 N3 O)

Compound Name

1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethan-1-one

IUPAC name

1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)-4567-tetrahydro-1H-indazol-1-yl]ethan-1-one

SMILES

O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N(CCC1)C1c(cc1)ccc1Cl

InChI

InChI=1S/C20H21ClF3N3O/c21-14-9-7-13(8-10-14)16-6-3-11-26(16)18(28)12-27-17-5-2-1-4-15(17)19(25-27)20(22,23)24/h7-10,16H,1-6,11-12H2/t16-/m0/s1

InChI Key

SSCYFBYJQXJCFH-INIZCTEOSA-N

MDL Number (MFCD)

MFCD10703141

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.85

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.015

Distribution Coefficient, logD

4.015

Water Solubility, LogSw

-4.77

Polar Surface Area

30.800

Acid Dissociation Constant (pKa)

21.85

Base Dissociation Constant (pKb)

-4.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

D398-0137 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D398-0137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0137?
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What is the minimum amount of D398-0137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0137
  • 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 D398-0137 available by request