S259-4272 Screening compound: N-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]tetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide

S259-4272 Screening compound: N-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]tetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide
S259-4272 Screening compound: N-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]tetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S259-4272
N-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]tetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide

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

S259-4272

Molecular Formula

C17H20FN3O2 (C17 H20 FN3 O2)

Compound Name

N-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]tetrahydro-1H-pyrrol-3-yl}-4-fluorobenzamide

IUPAC name

N-{1-[(35-dimethyl-12-oxazol-4-yl)methyl]pyrrolidin-3-yl}-4-fluorobenzamide

SMILES

Cc1noc(C)c1CN(CC1)CC1NC(c(cc1)ccc1F)=O

InChI

InChI=1S/C17H20FN3O2/c1-11-16(12(2)23-20-11)10-21-8-7-15(9-21)19-17(22)13-3-5-14(18)6-4-13/h3-6,15H,7-10H2,1-2H3,(H,19,22)/t15-/m0/s1

InChI Key

JYNCDAHBGWCKFC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD28996147

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.811

Distribution Coefficient, logD

-0.413

Water Solubility, LogSw

-2.34

Polar Surface Area

50.255

Acid Dissociation Constant (pKa)

12.83

Base Dissociation Constant (pKb)

9.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.18

S259-4272 in Drug Discovery

Included in Screening Libraries

Bromodomain Modulators Library (5801 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S259-4272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S259-4272?
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What is the minimum amount of S259-4272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S259-4272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S259-4272
  • 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 S259-4272 available by request