D171-0168 Screening compound: 1-butyl-5-methyl-3,7-bis(4-methylbenzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

D171-0168 Screening compound: 1-butyl-5-methyl-3,7-bis(4-methylbenzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
D171-0168 Screening compound: 1-butyl-5-methyl-3,7-bis(4-methylbenzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D171-0168
1-butyl-5-methyl-3,7-bis(4-methylbenzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonan-9-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

D171-0168

Molecular Formula

C26H34N2O5S2 (C26 H34 N2 O5 S2)

Compound Name

1-butyl-5-methyl-3,7-bis(4-methylbenzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

IUPAC name

1-butyl-5-methyl-37-bis(4-methylbenzenesulfonyl)-37-diazabicyclo[3.3.1]nonan-9-one

SMILES

CCCCC(CN(CC1(C)C2)S(c3ccc(C)cc3)(=O)=O)(CN2S(c2ccc(C)cc2)(=O)=O)C1=O

InChI

InChI=1S/C26H34N2O5S2/c1-5-6-15-26-18-27(34(30,31)22-11-7-20(2)8-12-22)16-25(4,24(26)29)17-28(19-26)35(32,33)23-13-9-21(3)10-14-23/h7-14H,5-6,15-19H2,1-4H3

InChI Key

QMARSUYWWQIWLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06166303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.7

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.413

Distribution Coefficient, logD

5.413

Water Solubility, LogSw

-5.20

Polar Surface Area

76.269

Acid Dissociation Constant (pKa)

26.90

Base Dissociation Constant (pKb)

-7.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

D171-0168 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D171-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D171-0168?
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What is the minimum amount of D171-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D171-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D171-0168
  • 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 D171-0168 available by request