8013-0027 Screening compound: 4-(4-fluorophenyl)-N~3~-(4-methylphenyl)-1-(phenoxymethyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8013-0027 Screening compound: 4-(4-fluorophenyl)-N~3~-(4-methylphenyl)-1-(phenoxymethyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8013-0027 Screening compound: 4-(4-fluorophenyl)-N~3~-(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 8013-0027
4-(4-fluorophenyl)-N~3~-(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

8013-0027

Molecular Formula

C30H27FN4OS (C30 H27 FN4 OS)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)ccc1NC(c(n1nc(COc2ccccc2)n2c1c1CCCC2)c1-c(cc1)ccc1F)=S

InChI

InChI=1S/C30H27FN4OS/c1-20-10-16-23(17-11-20)32-29(37)28-27(21-12-14-22(31)15-13-21)25-9-5-6-18-34-26(33-35(28)30(25)34)19-36-24-7-3-2-4-8-24/h2-4,7-8,10-17H,5-6,9,18-19H2,1H3,(H,32,37)

InChI Key

CMCBMEHAJIGUJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408260

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.64

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.701

Distribution Coefficient, logD

7.701

Water Solubility, LogSw

-5.93

Polar Surface Area

31.420

Acid Dissociation Constant (pKa)

12.86

Base Dissociation Constant (pKb)

7.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

8013-0027 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 8013-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0027?
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What is the minimum amount of 8013-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0027
  • 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 8013-0027 available by request