V016-9952 Screening compound: 2-{[[3-(benzyloxy)-2-hydroxypropyl](cyclohexyl)amino]methyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

V016-9952 Screening compound: 2-{[[3-(benzyloxy)-2-hydroxypropyl](cyclohexyl)amino]methyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
V016-9952 Screening compound: 2-{[[3-(benzyloxy)-2-hydroxypropyl](cyclohexyl)amino]methyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-9952
2-{[[3-(benzyloxy)-2-hydroxypropyl](cyclohexyl)amino]methyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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

V016-9952

Molecular Formula

C28H37N3O3S (C28 H37 N3 O3 S)

Compound Name

2-{[[3-(benzyloxy)-2-hydroxypropyl](cyclohexyl)amino]methyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

5-({[3-(benzyloxy)-2-hydroxypropyl](cyclohexyl)amino}methyl)-11-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CC(CC1)Cc2c1c(C(NC(CN(CC(COCc1ccccc1)O)C1CCCCC1)=N1)=O)c1s2

InChI

InChI=1S/C28H37N3O3S/c1-19-12-13-23-24(14-19)35-28-26(23)27(33)29-25(30-28)16-31(21-10-6-3-7-11-21)15-22(32)18-34-17-20-8-4-2-5-9-20/h2,4-5,8-9,19,21-22,32H,3,6-7,10-18H2,1H3,(H,29,30,33)

InChI Key

XMOWRIKPWSDFRI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19871364

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

495.69

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.051

Distribution Coefficient, logD

5.049

Water Solubility, LogSw

-4.56

Polar Surface Area

62.625

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

4.62

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.10

V016-9952 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with V016-9952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-9952?
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What is the minimum amount of V016-9952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-9952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-9952
  • 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 V016-9952 available by request