8013-6952 Screening compound: 4-(4-bromophenyl)-1-(4-methoxyphenyl)-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8013-6952 Screening compound: 4-(4-bromophenyl)-1-(4-methoxyphenyl)-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8013-6952 Screening compound: 4-(4-bromophenyl)-1-(4-methoxyphenyl)-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-6952
4-(4-bromophenyl)-1-(4-methoxyphenyl)-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

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

8013-6952

Molecular Formula

C29H25BrN4OS (C29 H25 BrN4 OS)

Compound Name

4-(4-bromophenyl)-1-(4-methoxyphenyl)-N~3~-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

IUPAC name

6-(4-bromophenyl)-2-(4-methoxyphenyl)-N-phenyl-134-triazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carbothioamide

SMILES

COc(cc1)ccc1-c(n1CCCC2)nn3c1c2c(-c(cc1)ccc1Br)c3C(Nc1ccccc1)=S

InChI

InChI=1S/C29H25BrN4OS/c1-35-23-16-12-20(13-17-23)27-32-34-26(28(36)31-22-7-3-2-4-8-22)25(19-10-14-21(30)15-11-19)24-9-5-6-18-33(27)29(24)34/h2-4,7-8,10-17H,5-6,9,18H2,1H3,(H,31,36)

InChI Key

MLVTVVYTVBIWPD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460417

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

8.202

Distribution Coefficient, logD

8.202

Water Solubility, LogSw

-6.03

Polar Surface Area

31.609

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

6.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.24

8013-6952 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-6952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-6952?
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What is the minimum amount of 8013-6952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-6952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-6952
  • 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 8013-6952 available by request