K810-0036 Screening compound: N-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)amine

K810-0036 Screening compound: N-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)amine
K810-0036 Screening compound: N-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound K810-0036
N-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)amine

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

K810-0036

Molecular Formula

C25H23N3O2S (C25 H23 N3 O2 S)

Compound Name

N-(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)amine

IUPAC name

5-benzyl-N-(23-dihydro-14-benzodioxin-6-yl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-amine

SMILES

C(c1ccccc1)c1nc(Nc(cc2)cc3c2OCCO3)c(c(CCCC2)c2s2)c2n1

InChI

InChI=1S/C25H23N3O2S/c1-2-6-16(7-3-1)14-22-27-24(23-18-8-4-5-9-21(18)31-25(23)28-22)26-17-10-11-19-20(15-17)30-13-12-29-19/h1-3,6-7,10-11,15H,4-5,8-9,12-14H2,(H,26,27,28)

InChI Key

GLJWBIPXUGGLHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15109485

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.537

Distribution Coefficient, logD

5.532

Water Solubility, LogSw

-6.10

Polar Surface Area

45.929

Acid Dissociation Constant (pKa)

15.64

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

K810-0036 in Drug Discovery

Included in Screening Libraries

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 K810-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K810-0036?
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What is the minimum amount of K810-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K810-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K810-0036
  • 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 K810-0036 available by request