C800-0761 Screening compound: 4-(4-methoxyphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine

C800-0761 Screening compound: 4-(4-methoxyphenyl)-5,6,7,8,9,10-hexahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine
C800-0761 Screening compound: 4-(4-methoxyphenyl)-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 C800-0761
4-(4-methoxyphenyl)-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

C800-0761

Molecular Formula

C21H22N2OS (C21 H22 N2 OS)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(C(c2cccn2-2)NCc3c2sc2c3CCCC2)cc1

InChI

InChI=1S/C21H22N2OS/c1-24-15-10-8-14(9-11-15)20-18-6-4-12-23(18)21-17(13-22-20)16-5-2-3-7-19(16)25-21/h4,6,8-12,20,22H,2-3,5,7,13H2,1H3/t20-/m0/s1

InChI Key

YBWUFNOXFGTPPO-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01763027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.48

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.612

Distribution Coefficient, logD

0.088

Water Solubility, LogSw

-4.35

Polar Surface Area

21.961

Acid Dissociation Constant (pKa)

25.13

Base Dissociation Constant (pKb)

11.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C800-0761 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C800-0761 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0761?
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What is the minimum amount of C800-0761 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0761
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0761
  • 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 C800-0761 available by request