3455-1011 Screening compound: 3-(phenylsulfanyl)-2,3,8,9,10,11-hexahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepine-4,13(1H,7H)-dione

3455-1011 Screening compound: 3-(phenylsulfanyl)-2,3,8,9,10,11-hexahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepine-4,13(1H,7H)-dione
3455-1011 Screening compound: 3-(phenylsulfanyl)-2,3,8,9,10,11-hexahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepine-4,13(1H,7H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3455-1011
3-(phenylsulfanyl)-2,3,8,9,10,11-hexahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepine-4,13(1H,7H)-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

3455-1011

Molecular Formula

C21H20N2O2S2 (C21 H20 N2 O2 S2)

Compound Name

3-(phenylsulfanyl)-2,3,8,9,10,11-hexahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepine-4,13(1H,7H)-dione

IUPAC name

15-(phenylsulfanyl)-18-thia-29-diazatetracyclo[9.7.0.0^{39}.0^{1217}]octadeca-1(11)212(17)-triene-1016-dione

SMILES

O=C(C(CC1)Sc2ccccc2)c2c1c(C(N(CCCCC1)C1=N1)=O)c1s2

InChI

InChI=1S/C21H20N2O2S2/c24-18-15(26-13-7-3-1-4-8-13)11-10-14-17-20(27-19(14)18)22-16-9-5-2-6-12-23(16)21(17)25/h1,3-4,7-8,15H,2,5-6,9-12H2/t15-/m0/s1

InChI Key

BARFVUVDQJJCGT-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00544552

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.158

Distribution Coefficient, logD

4.158

Water Solubility, LogSw

-4.35

Polar Surface Area

39.418

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

-0.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

3455-1011 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3455-1011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3455-1011?
Check Price and Availability of 3455-1011, 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 3455-1011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3455-1011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3455-1011
  • 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 3455-1011 available by request