SB91-1239 Screening compound: 1-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea

SB91-1239 Screening compound: 1-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea
SB91-1239 Screening compound: 1-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound SB91-1239
1-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]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

SB91-1239

Molecular Formula

C21H30ClFN4O2 (C21 H30 ClFN4 O2)

Compound Name

1-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea

IUPAC name

1-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-33-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea

SMILES

CN(C)C(N(CCN1CCCCC1)C(CC1)CN1C(c(cc1)cc(Cl)c1F)=O)=O

InChI

InChI=1S/C21H30ClFN4O2/c1-24(2)21(29)27(13-12-25-9-4-3-5-10-25)17-8-11-26(15-17)20(28)16-6-7-19(23)18(22)14-16/h6-7,14,17H,3-5,8-13,15H2,1-2H3/t17-/m1/s1

InChI Key

BXZAFHNFCAEFKB-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD32250618

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.95

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.420

Distribution Coefficient, logD

-1.596

Water Solubility, LogSw

-3.30

Polar Surface Area

37.297

Acid Dissociation Constant (pKa)

27.27

Base Dissociation Constant (pKb)

11.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

SB91-1239 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 SB91-1239 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB91-1239?
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What is the minimum amount of SB91-1239 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB91-1239
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB91-1239
  • 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 SB91-1239 available by request