V013-0045 Screening compound: ethyl 1-{2-[5-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine-3-carboxylate

V013-0045 Screening compound: ethyl 1-{2-[5-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine-3-carboxylate
V013-0045 Screening compound: ethyl 1-{2-[5-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-0045
ethyl 1-{2-[5-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine-3-carboxylate

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

V013-0045

Molecular Formula

C27H31N3O6 (C27 H31 N3 O6)

Compound Name

ethyl 1-{2-[5-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine-3-carboxylate

IUPAC name

ethyl 1-{2-[5-(2H-13-benzodioxol-5-yl)-3-(4-methoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine-3-carboxylate

SMILES

CCOC(C1CN(CC(N(C(C2)c(cc3)cc4c3OCO4)N=C2c(cc2)ccc2OC)=O)CCC1)=O

InChI

InChI=1S/C27H31N3O6/c1-3-34-27(32)20-5-4-12-29(15-20)16-26(31)30-23(19-8-11-24-25(13-19)36-17-35-24)14-22(28-30)18-6-9-21(33-2)10-7-18/h6-11,13,20,23H,3-5,12,14-17H2,1-2H3

InChI Key

DKMHUAAULYSRHU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19885776

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

493.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.867

Distribution Coefficient, logD

3.853

Water Solubility, LogSw

-3.90

Polar Surface Area

75.938

Acid Dissociation Constant (pKa)

19.12

Base Dissociation Constant (pKb)

5.92

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.40

V013-0045 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with V013-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-0045?
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What is the minimum amount of V013-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-0045
  • 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 V013-0045 available by request