D398-1016 Screening compound: 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

D398-1016 Screening compound: 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
D398-1016 Screening compound: 1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-1016
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-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

D398-1016

Molecular Formula

C15H20FNO (C15 H20 FNO)

Compound Name

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

IUPAC name

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-22-dimethylpropan-1-one

SMILES

CC(C)(C)C(N(CCC1)C1c1cccc(F)c1)=O

InChI

InChI=1S/C15H20FNO/c1-15(2,3)14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1

InChI Key

KAKAXRVKJWUSTC-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD27583505

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

249.33

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.172

Distribution Coefficient, logD

3.172

Water Solubility, LogSw

-3.09

Polar Surface Area

16.947

Acid Dissociation Constant (pKa)

26.13

Base Dissociation Constant (pKb)

-4.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.30

D398-1016 in Drug Discovery

Included in Screening Libraries

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

Fragments Library (11262 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D398-1016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-1016?
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What is the minimum amount of D398-1016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-1016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-1016
  • 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 D398-1016 available by request