8014-5799 Screening compound: 4-(4-bromophenyl)-N~3~-(4-ethoxyphenyl)-1-[(4-methoxyanilino)methyl]-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8014-5799 Screening compound: 4-(4-bromophenyl)-N~3~-(4-ethoxyphenyl)-1-[(4-methoxyanilino)methyl]-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8014-5799 Screening compound: 4-(4-bromophenyl)-N~3~-(4-ethoxyphenyl)-1-[(4-methoxyanilino)methyl]-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-5799
4-(4-bromophenyl)-N~3~-(4-ethoxyphenyl)-1-[(4-methoxyanilino)methyl]-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

8014-5799

Molecular Formula

C32H32BrN5O2S (C32 H32 BrN5 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1NC(c(n1nc(CNc(cc2)ccc2OC)n2c1c1CCCC2)c1-c(cc1)ccc1Br)=S

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

630.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

8.451

Distribution Coefficient, logD

8.451

Water Solubility, LogSw

-6.04

Polar Surface Area

49.095

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

2.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8014-5799 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8014-5799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-5799?
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What is the minimum amount of 8014-5799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-5799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-5799
  • 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 8014-5799 available by request