8017-1050 Screening compound: 4-(4-bromophenyl)-1-(4-fluorophenyl)-N~2~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

8017-1050 Screening compound: 4-(4-bromophenyl)-1-(4-fluorophenyl)-N~2~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide
8017-1050 Screening compound: 4-(4-bromophenyl)-1-(4-fluorophenyl)-N~2~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1050
4-(4-bromophenyl)-1-(4-fluorophenyl)-N~2~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-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

8017-1050

Molecular Formula

C30H25BrFN3OS (C30 H25 BrFN3 OS)

Compound Name

4-(4-bromophenyl)-1-(4-fluorophenyl)-N~2~-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

IUPAC name

2-(4-bromophenyl)-6-(4-fluorophenyl)-N-(4-methoxyphenyl)-14-diazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carbothioamide

SMILES

COc(cc1)ccc1NC(c(n1c2c3CCCCn2c(-c(cc2)ccc2Br)c1)c3-c(cc1)ccc1F)=S

InChI

InChI=1S/C30H25BrFN3OS/c1-36-24-15-13-23(14-16-24)33-29(37)28-27(20-7-11-22(32)12-8-20)25-4-2-3-17-34-26(18-35(28)30(25)34)19-5-9-21(31)10-6-19/h5-16,18H,2-4,17H2,1H3,(H,33,37)

InChI Key

AKMAWANHMJIDHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03287174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.52

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

8.213

Distribution Coefficient, logD

8.213

Water Solubility, LogSw

-6.03

Polar Surface Area

19.673

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.67

8017-1050 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8017-1050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1050?
Check Price and Availability of 8017-1050, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8017-1050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1050
  • 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 8017-1050 available by request