C800-0754 Screening compound: 4-(4-methylphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine

C800-0754 Screening compound: 4-(4-methylphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine
C800-0754 Screening compound: 4-(4-methylphenyl)-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 C800-0754
4-(4-methylphenyl)-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

C800-0754

Molecular Formula

C21H22N2S (C21 H22 N2 S)

Compound Name

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

IUPAC name

7-(4-methylphenyl)-17-thia-28-diazatetracyclo[8.7.0.0^{26}.0^{1116}]heptadeca-1(10)3511(16)-tetraene

SMILES

Cc1ccc(C(c2cccn2-2)NCc3c2sc2c3CCCC2)cc1

InChI

InChI=1S/C21H22N2S/c1-14-8-10-15(11-9-14)20-18-6-4-12-23(18)21-17(13-22-20)16-5-2-3-7-19(16)24-21/h4,6,8-12,20,22H,2-3,5,7,13H2,1H3/t20-/m0/s1

InChI Key

XTTROIVPHBPSFF-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14280841

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.49

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

5.053

Distribution Coefficient, logD

-0.272

Water Solubility, LogSw

-4.55

Polar Surface Area

14.417

Acid Dissociation Constant (pKa)

24.70

Base Dissociation Constant (pKb)

12.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C800-0754 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 C800-0754 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0754?
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What is the minimum amount of C800-0754 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0754
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0754
  • 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 C800-0754 available by request