C800-0757 Screening compound: 4-(3-ethoxyphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine

C800-0757 Screening compound: 4-(3-ethoxyphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine
C800-0757 Screening compound: 4-(3-ethoxyphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0757
4-(3-ethoxyphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine

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

C800-0757

Molecular Formula

C22H24N2OS (C22 H24 N2 OS)

Compound Name

4-(3-ethoxyphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine

IUPAC name

7-(3-ethoxyphenyl)-17-thia-28-diazatetracyclo[8.7.0.0^{26}.0^{1116}]heptadeca-1(10)3511(16)-tetraene

SMILES

CCOc1cccc(C(c2cccn2-2)NCc3c2sc2c3CCCC2)c1

InChI

InChI=1S/C22H24N2OS/c1-2-25-16-8-5-7-15(13-16)21-19-10-6-12-24(19)22-18(14-23-21)17-9-3-4-11-20(17)26-22/h5-8,10,12-13,21,23H,2-4,9,11,14H2,1H3/t21-/m0/s1

InChI Key

HMFANTJFQWDUDB-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14280842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.51

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.136

Distribution Coefficient, logD

-1.096

Water Solubility, LogSw

-5.04

Polar Surface Area

21.541

Acid Dissociation Constant (pKa)

24.70

Base Dissociation Constant (pKb)

13.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

C800-0757 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with C800-0757 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0757?
Check Price and Availability of C800-0757, 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 C800-0757 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0757
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0757
  • 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 C800-0757 available by request