D332-0168 Screening compound: N-{2-[(azepan-1-yl)methyl]-1-butyl-1H-1,3-benzodiazol-5-yl}-2-nitrobenzamide

D332-0168 Screening compound: N-{2-[(azepan-1-yl)methyl]-1-butyl-1H-1,3-benzodiazol-5-yl}-2-nitrobenzamide
D332-0168 Screening compound: N-{2-[(azepan-1-yl)methyl]-1-butyl-1H-1,3-benzodiazol-5-yl}-2-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D332-0168
N-{2-[(azepan-1-yl)methyl]-1-butyl-1H-1,3-benzodiazol-5-yl}-2-nitrobenzamide

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

D332-0168

Molecular Formula

C25H31N5O3 (C25 H31 N5 O3)

Compound Name

N-{2-[(azepan-1-yl)methyl]-1-butyl-1H-1,3-benzodiazol-5-yl}-2-nitrobenzamide

IUPAC name

N-{2-[(azepan-1-yl)methyl]-1-butyl-1H-13-benzodiazol-5-yl}-2-nitrobenzamide

SMILES

CCCCn1c(ccc(NC(c(cccc2)c2[N+]([O-])=O)=O)c2)c2nc1CN1CCCCCC1

InChI

InChI=1S/C25H31N5O3/c1-2-3-16-29-23-13-12-19(26-25(31)20-10-6-7-11-22(20)30(32)33)17-21(23)27-24(29)18-28-14-8-4-5-9-15-28/h6-7,10-13,17H,2-5,8-9,14-16,18H2,1H3,(H,26,31)

InChI Key

JDOKSWMEBIUINM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14279808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.004

Distribution Coefficient, logD

4.436

Water Solubility, LogSw

-4.46

Polar Surface Area

71.629

Acid Dissociation Constant (pKa)

8.53

Base Dissociation Constant (pKb)

7.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

D332-0168 in Drug Discovery

Included in Screening Libraries

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D332-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D332-0168?
Check Price and Availability of D332-0168, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D332-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D332-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D332-0168
  • 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 D332-0168 available by request