8014-0144 Screening compound: N~3~-(2-methoxyphenyl)-4-(4-methylphenyl)-1-(phenoxymethyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8014-0144 Screening compound: N~3~-(2-methoxyphenyl)-4-(4-methylphenyl)-1-(phenoxymethyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8014-0144 Screening compound: N~3~-(2-methoxyphenyl)-4-(4-methylphenyl)-1-(phenoxymethyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-0144
N~3~-(2-methoxyphenyl)-4-(4-methylphenyl)-1-(phenoxymethyl)-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

8014-0144

Molecular Formula

C31H30N4O2S (C31 H30 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)ccc1-c1c(C(Nc(cccc2)c2OC)=S)n2nc(COc3ccccc3)n3c2c1CCCC3

InChI

InChI=1S/C31H30N4O2S/c1-21-15-17-22(18-16-21)28-24-12-8-9-19-34-27(20-37-23-10-4-3-5-11-23)33-35(31(24)34)29(28)30(38)32-25-13-6-7-14-26(25)36-2/h3-7,10-11,13-18H,8-9,12,19-20H2,1-2H3,(H,32,38)

InChI Key

XOSXLSDVRRAWPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03152844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.748

Distribution Coefficient, logD

7.748

Water Solubility, LogSw

-5.97

Polar Surface Area

38.353

Acid Dissociation Constant (pKa)

11.53

Base Dissociation Constant (pKb)

1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.58

8014-0144 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 8014-0144 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-0144?
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What is the minimum amount of 8014-0144 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-0144
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-0144
  • 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 8014-0144 available by request