V002-4106 Screening compound: N~1~-benzyl-4-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide

V002-4106 Screening compound: N~1~-benzyl-4-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide
V002-4106 Screening compound: N~1~-benzyl-4-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-4106
N~1~-benzyl-4-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide

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

V002-4106

Molecular Formula

C29H31N5OS (C29 H31 N5 OS)

Compound Name

N~1~-benzyl-4-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)tetrahydro-1(2H)-pyrazinecarboxamide

IUPAC name

N-benzyl-4-{5-benzyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yl}piperazine-1-carboxamide

SMILES

O=C(NCc1ccccc1)N(CC1)CCN1c1c(c(CCCC2)c2s2)c2nc(Cc2ccccc2)n1

InChI

InChI=1S/C29H31N5OS/c35-29(30-20-22-11-5-2-6-12-22)34-17-15-33(16-18-34)27-26-23-13-7-8-14-24(23)36-28(26)32-25(31-27)19-21-9-3-1-4-10-21/h1-6,9-12H,7-8,13-20H2,(H,30,35)

InChI Key

YLWDBQKJKMHZHZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19846009

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

497.66

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.048

Distribution Coefficient, logD

5.961

Water Solubility, LogSw

-6.00

Polar Surface Area

50.538

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

6.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.48

V002-4106 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with V002-4106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-4106?
Check Price and Availability of V002-4106, 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 V002-4106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-4106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-4106
  • 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 V002-4106 available by request