SB91-1245 Screening compound: 1-[1-(4-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea

SB91-1245 Screening compound: 1-[1-(4-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea
SB91-1245 Screening compound: 1-[1-(4-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]-3,3-dimethyl-1-[2-(piperidin-1-yl)ethyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound SB91-1245
1-[1-(4-chloro-2-methoxybenzoyl)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

SB91-1245

Molecular Formula

C22H33ClN4O3 (C22 H33 ClN4 O3)

Compound Name

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

IUPAC name

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

SMILES

CN(C)C(N(CCN1CCCCC1)C(CC1)CN1C(c(ccc(Cl)c1)c1OC)=O)=O

InChI

InChI=1S/C22H33ClN4O3/c1-24(2)22(29)27(14-13-25-10-5-4-6-11-25)18-9-12-26(16-18)21(28)19-8-7-17(23)15-20(19)30-3/h7-8,15,18H,4-6,9-14,16H2,1-3H3/t18-/m1/s1

InChI Key

ZTWCXXOGDNWLGO-GOSISDBHSA-N

MDL Number (MFCD)

MFCD32250688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.98

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.960

Distribution Coefficient, logD

-1.056

Water Solubility, LogSw

-3.37

Polar Surface Area

44.928

Acid Dissociation Constant (pKa)

27.66

Base Dissociation Constant (pKb)

11.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.64

SB91-1245 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with SB91-1245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB91-1245?
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What is the minimum amount of SB91-1245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB91-1245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB91-1245
  • 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 SB91-1245 available by request