C800-0749 Screening compound: 4-(3,5-difluorophenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine

C800-0749 Screening compound: 4-(3,5-difluorophenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine
C800-0749 Screening compound: 4-(3,5-difluorophenyl)-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 C800-0749
4-(3,5-difluorophenyl)-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

C800-0749

Molecular Formula

C20H18F2N2S (C20 H18 F2 N2 S)

Compound Name

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

IUPAC name

7-(35-difluorophenyl)-17-thia-28-diazatetracyclo[8.7.0.0^{26}.0^{1116}]heptadeca-1(10)3511(16)-tetraene

SMILES

Fc1cc(C(c2cccn2-2)NCc3c2sc2c3CCCC2)cc(F)c1

InChI

InChI=1S/C20H18F2N2S/c21-13-8-12(9-14(22)10-13)19-17-5-3-7-24(17)20-16(11-23-19)15-4-1-2-6-18(15)25-20/h3,5,7-10,19,23H,1-2,4,6,11H2/t19-/m0/s1

InChI Key

MKYCJQXVPZANGJ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14280839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.44

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

4.954

Distribution Coefficient, logD

0.692

Water Solubility, LogSw

-4.90

Polar Surface Area

14.417

Acid Dissociation Constant (pKa)

24.70

Base Dissociation Constant (pKb)

11.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

C800-0749 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C800-0749 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0749?
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What is the minimum amount of C800-0749 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0749
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0749
  • 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 C800-0749 available by request