V005-9946 Screening compound: 3-(N-ethyl-1-{5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(4-methoxyphenyl)propanamide

V005-9946 Screening compound: 3-(N-ethyl-1-{5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(4-methoxyphenyl)propanamide
V005-9946 Screening compound: 3-(N-ethyl-1-{5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(4-methoxyphenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V005-9946
3-(N-ethyl-1-{5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(4-methoxyphenyl)propanamide

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

V005-9946

Molecular Formula

C28H33N5O4 (C28 H33 N5 O4)

Compound Name

3-(N-ethyl-1-{5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(4-methoxyphenyl)propanamide

IUPAC name

3-(N-ethyl-1-{5-[(3-methylphenyl)methyl]-4-oxo-4H5H6H7H8H-pyrazolo[15-a][14]diazepin-2-yl}formamido)-N-(4-methoxyphenyl)propanamide

SMILES

CCN(CCC(Nc(cc1)ccc1OC)=O)C(c1nn(CCCN(Cc2cc(C)ccc2)C2=O)c2c1)=O

InChI

InChI=1S/C28H33N5O4/c1-4-31(16-13-26(34)29-22-9-11-23(37-3)12-10-22)27(35)24-18-25-28(36)32(14-6-15-33(25)30-24)19-21-8-5-7-20(2)17-21/h5,7-12,17-18H,4,6,13-16,19H2,1-3H3,(H,29,34)

InChI Key

KAKNPXGSEIPCGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19907897

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

503.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.219

Distribution Coefficient, logD

3.219

Water Solubility, LogSw

-3.32

Polar Surface Area

76.989

Acid Dissociation Constant (pKa)

12.13

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

V005-9946 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with V005-9946 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V005-9946?
Check Price and Availability of V005-9946, 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 V005-9946 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V005-9946
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V005-9946
  • 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 V005-9946 available by request