8014-0139 Screening compound: 1-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-N~3~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8014-0139 Screening compound: 1-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-N~3~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8014-0139 Screening compound: 1-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-N~3~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-0139
1-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-N~3~-(4-methoxyphenyl)-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

8014-0139

Molecular Formula

C32H31BrN4O3S (C32 H31 BrN4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1-c1c(C(Nc(cc2)ccc2OC)=S)n2nc(COc(cc3)ccc3Br)n3c2c1CCCC3

InChI

InChI=1S/C32H31BrN4O3S/c1-3-39-25-13-7-21(8-14-25)29-27-6-4-5-19-36-28(20-40-26-15-9-22(33)10-16-26)35-37(32(27)36)30(29)31(41)34-23-11-17-24(38-2)18-12-23/h7-18H,3-6,19-20H2,1-2H3,(H,34,41)

InChI Key

VMMBBIYGXONEDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460664

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

631.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

8.463

Distribution Coefficient, logD

8.463

Water Solubility, LogSw

-6.04

Polar Surface Area

46.088

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8014-0139 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 8014-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-0139?
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What is the minimum amount of 8014-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-0139
  • 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 8014-0139 available by request