D718-0737 Screening compound: 10-BENZYL-11-{[(4-METHYLPYRIMIDIN-2-YL)SULFANYL]METHYL}-1,8,10-TRIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-2,4,6,8,11-PENTAEN-13-ONE

D718-0737 Screening compound: 10-BENZYL-11-{[(4-METHYLPYRIMIDIN-2-YL)SULFANYL]METHYL}-1,8,10-TRIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-2,4,6,8,11-PENTAEN-13-ONE
D718-0737 Screening compound: 10-BENZYL-11-{[(4-METHYLPYRIMIDIN-2-YL)SULFANYL]METHYL}-1,8,10-TRIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-2,4,6,8,11-PENTAEN-13-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound D718-0737
10-BENZYL-11-{[(4-METHYLPYRIMIDIN-2-YL)SULFANYL]METHYL}-1,8,10-TRIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-2,4,6,8,11-PENTAEN-13-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

D718-0737

Molecular Formula

C23H19N5OS (C23 H19 N5 OS)

Compound Name

10-BENZYL-11-{[(4-METHYLPYRIMIDIN-2-YL)SULFANYL]METHYL}-1,8,10-TRIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-2,4,6,8,11-PENTAEN-13-ONE

IUPAC name

10-benzyl-11-{[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1810-triazatricyclo[7.4.0.0^{27}]trideca-2(7)35811-pentaen-13-one

SMILES

Cc1ccnc(SCC(N(Cc2ccccc2)c2nc(cccc3)c3n22)=CC2=O)n1

InChI

InChI=1S/C23H19N5OS/c1-16-11-12-24-22(25-16)30-15-18-13-21(29)28-20-10-6-5-9-19(20)26-23(28)27(18)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3

InChI Key

KHXXWEJEMDFAHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09430549

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.444

Distribution Coefficient, logD

4.444

Water Solubility, LogSw

-4.46

Polar Surface Area

43.223

Acid Dissociation Constant (pKa)

23.47

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

D718-0737 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 D718-0737 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D718-0737?
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What is the minimum amount of D718-0737 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D718-0737
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D718-0737
  • 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 D718-0737 available by request