C776-1721 Screening compound: 2-(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazole

C776-1721 Screening compound: 2-(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazole
C776-1721 Screening compound: 2-(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C776-1721
2-(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazole

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

C776-1721

Molecular Formula

C32H34FN5O3 (C32 H34 FN5 O3)

Compound Name

2-(4-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazole

IUPAC name

2-(4-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-1-[(3-fluorophenyl)methyl]-1H-13-benzodiazole

SMILES

O=C(C(CC1)CCN1c1nc(cccc2)c2n1Cc1cccc(F)c1)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C32H34FN5O3/c33-26-5-3-4-23(18-26)21-38-28-7-2-1-6-27(28)34-32(38)37-12-10-25(11-13-37)31(39)36-16-14-35(15-17-36)20-24-8-9-29-30(19-24)41-22-40-29/h1-9,18-19,25H,10-17,20-22H2

InChI Key

ZYQBSHNPIDSKBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14793101

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.101

Distribution Coefficient, logD

4.632

Water Solubility, LogSw

-5.27

Polar Surface Area

50.464

Acid Dissociation Constant (pKa)

21.91

Base Dissociation Constant (pKb)

7.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

C776-1721 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with C776-1721 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C776-1721?
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What is the minimum amount of C776-1721 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C776-1721
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C776-1721
  • 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 C776-1721 available by request