8014-0110 Screening compound: 4-(4-chlorophenyl)-N~3~-(2,5-dimethylphenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8014-0110 Screening compound: 4-(4-chlorophenyl)-N~3~-(2,5-dimethylphenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8014-0110 Screening compound: 4-(4-chlorophenyl)-N~3~-(2,5-dimethylphenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-0110
4-(4-chlorophenyl)-N~3~-(2,5-dimethylphenyl)-1-(4-methylphenyl)-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

8014-0110

Molecular Formula

C31H29ClN4S (C31 H29 ClN4 S)

Compound Name

4-(4-chlorophenyl)-N~3~-(2,5-dimethylphenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

IUPAC name

6-(4-chlorophenyl)-N-(25-dimethylphenyl)-2-(4-methylphenyl)-134-triazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carbothioamide

SMILES

Cc(cc1)ccc1-c(n1CCCC2)nn3c1c2c(-c(cc1)ccc1Cl)c3C(Nc1c(C)ccc(C)c1)=S

InChI

InChI=1S/C31H29ClN4S/c1-19-8-11-23(12-9-19)29-34-36-28(30(37)33-26-18-20(2)7-10-21(26)3)27(22-13-15-24(32)16-14-22)25-6-4-5-17-35(29)31(25)36/h7-16,18H,4-6,17H2,1-3H3,(H,33,37)

InChI Key

WZWQJAIXTJVTAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460692

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.12

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

8.959

Distribution Coefficient, logD

8.959

Water Solubility, LogSw

-6.98

Polar Surface Area

23.368

Acid Dissociation Constant (pKa)

12.28

Base Dissociation Constant (pKb)

5.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.58

8014-0110 in Drug Discovery

Included in Screening Libraries

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

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 8014-0110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-0110?
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What is the minimum amount of 8014-0110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-0110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-0110
  • 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 8014-0110 available by request