V001-6649 Screening compound: 4-(4-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}piperazin-1-yl)butanenitrile

V001-6649 Screening compound: 4-(4-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}piperazin-1-yl)butanenitrile
V001-6649 Screening compound: 4-(4-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}piperazin-1-yl)butanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-6649
4-(4-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}piperazin-1-yl)butanenitrile

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

V001-6649

Molecular Formula

C26H27N5O3 (C26 H27 N5 O3)

Compound Name

4-(4-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}piperazin-1-yl)butanenitrile

IUPAC name

4-(4-{4-[3-(23-dihydro-14-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}piperazin-1-yl)butanenitrile

SMILES

N#CCCCN(CC1)CCN1C(c(cc1)ccc1-c1cc(-c(cc2)cc3c2OCCO3)n[nH]1)=O

InChI

InChI=1S/C26H27N5O3/c27-9-1-2-10-30-11-13-31(14-12-30)26(32)20-5-3-19(4-6-20)22-18-23(29-28-22)21-7-8-24-25(17-21)34-16-15-33-24/h3-8,17-18H,1-2,10-16H2,(H,28,29)

InChI Key

ILBQCDZUGWAMJU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19954437

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

457.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.404

Distribution Coefficient, logD

1.374

Water Solubility, LogSw

-2.00

Polar Surface Area

76.210

Acid Dissociation Constant (pKa)

12.69

Base Dissociation Constant (pKb)

6.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

V001-6649 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 V001-6649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-6649?
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What is the minimum amount of V001-6649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-6649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-6649
  • 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 V001-6649 available by request