8017-1051 Screening compound: N~2~-allyl-4-(4-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

8017-1051 Screening compound: N~2~-allyl-4-(4-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide
8017-1051 Screening compound: N~2~-allyl-4-(4-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1051
N~2~-allyl-4-(4-bromophenyl)-1-(4-fluorophenyl)-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

8017-1051

Molecular Formula

C26H23BrFN3S (C26 H23 BrFN3 S)

Compound Name

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

IUPAC name

2-(4-bromophenyl)-6-(4-fluorophenyl)-N-(prop-2-en-1-yl)-14-diazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carbothioamide

SMILES

C=CCNC(c(n1c2c3CCCCn2c(-c(cc2)ccc2Br)c1)c3-c(cc1)ccc1F)=S

InChI

InChI=1S/C26H23BrFN3S/c1-2-14-29-25(32)24-23(18-8-12-20(28)13-9-18)21-5-3-4-15-30-22(16-31(24)26(21)30)17-6-10-19(27)11-7-17/h2,6-13,16H,1,3-5,14-15H2,(H,29,32)

InChI Key

RAQWRSOYXSQGCV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03289011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.46

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.878

Distribution Coefficient, logD

6.878

Water Solubility, LogSw

-6.39

Polar Surface Area

13.565

Acid Dissociation Constant (pKa)

14.82

Base Dissociation Constant (pKb)

-0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.23

8017-1051 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-1051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1051?
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What is the minimum amount of 8017-1051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1051
  • 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 8017-1051 available by request