V002-3997 Screening compound: 4-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

V002-3997 Screening compound: 4-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
V002-3997 Screening compound: 4-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-3997
4-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

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

V002-3997

Molecular Formula

C23H23ClN4O3 (C23 H23 ClN4 O3)

Compound Name

4-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

IUPAC name

4-[(3-chlorophenyl)methyl]-2-(35-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-2345-tetrahydro-124-triazine-35-dione

SMILES

Cc1cc(N(C(N2Cc3cccc(Cl)c3)=O)N=C(C(N3CCCC3)=O)C2=O)cc(C)c1

InChI

InChI=1S/C23H23ClN4O3/c1-15-10-16(2)12-19(11-15)28-23(31)27(14-17-6-5-7-18(24)13-17)22(30)20(25-28)21(29)26-8-3-4-9-26/h5-7,10-13H,3-4,8-9,14H2,1-2H3

InChI Key

RNTNIAGLRLOVSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19840098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.91

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.621

Distribution Coefficient, logD

4.621

Water Solubility, LogSw

-4.62

Polar Surface Area

59.259

Acid Dissociation Constant (pKa)

27.85

Base Dissociation Constant (pKb)

-2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

V002-3997 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with V002-3997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-3997?
Check Price and Availability of V002-3997, 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 V002-3997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-3997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-3997
  • 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 V002-3997 available by request