V002-8472 Screening compound: ethyl 3-[4-(1-phenyl-5-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

V002-8472 Screening compound: ethyl 3-[4-(1-phenyl-5-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
V002-8472 Screening compound: ethyl 3-[4-(1-phenyl-5-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-8472
ethyl 3-[4-(1-phenyl-5-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-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

V002-8472

Molecular Formula

C29H32N6O3 (C29 H32 N6 O3)

Compound Name

ethyl 3-[4-(1-phenyl-5-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

IUPAC name

ethyl 3-[4-(1-phenyl-5-propyl-1H-pyrazole-4-carbonyl)-14-diazepan-1-yl]quinoxaline-2-carboxylate

SMILES

CCCc(n(-c1ccccc1)nc1)c1C(N(CCC1)CCN1c1nc2ccccc2nc1C(OCC)=O)=O

InChI

InChI=1S/C29H32N6O3/c1-3-11-25-22(20-30-35(25)21-12-6-5-7-13-21)28(36)34-17-10-16-33(18-19-34)27-26(29(37)38-4-2)31-23-14-8-9-15-24(23)32-27/h5-9,12-15,20H,3-4,10-11,16-19H2,1-2H3

InChI Key

SLJAXJNLHHOZHU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19980202

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

512.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.193

Distribution Coefficient, logD

5.193

Water Solubility, LogSw

-4.99

Polar Surface Area

72.444

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

1.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.50

V002-8472 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 V002-8472 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-8472?
Check Price and Availability of V002-8472, 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 V002-8472 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-8472
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-8472
  • 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 V002-8472 available by request