8017-9108 Screening compound: 4-amino-8-(5-bromo-2-fluorophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.0~2,18~.0~3,16~.0~6,15~.0~9,14~]tricosa-2(18),3(16),4,6,9(14)-pentaen-7-yl cyanide

8017-9108 Screening compound: 4-amino-8-(5-bromo-2-fluorophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.0~2,18~.0~3,16~.0~6,15~.0~9,14~]tricosa-2(18),3(16),4,6,9(14)-pentaen-7-yl cyanide
8017-9108 Screening compound: 4-amino-8-(5-bromo-2-fluorophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.0~2,18~.0~3,16~.0~6,15~.0~9,14~]tricosa-2(18),3(16),4,6,9(14)-pentaen-7-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-9108
4-amino-8-(5-bromo-2-fluorophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.0~2,18~.0~3,16~.0~6,15~.0~9,14~]tricosa-2(18),3(16),4,6,9(14)-pentaen-7-yl cyanide

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

8017-9108

Molecular Formula

C26H21BrFN5OS (C26 H21 BrFN5 OS)

Compound Name

4-amino-8-(5-bromo-2-fluorophenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.0~2,18~.0~3,16~.0~6,15~.0~9,14~]tricosa-2(18),3(16),4,6,9(14)-pentaen-7-yl cyanide

IUPAC name

4-amino-8-(5-bromo-2-fluorophenyl)-10-oxo-17-thia-51519-triazahexacyclo[17.2.2.0^{218}.0^{316}.0^{615}.0^{914}]tricosa-2(18)3(16)469(14)-pentaene-7-carbonitrile

SMILES

NC(c1c(N2C(CCC3)=C(C4c(cc(cc5)Br)c5F)C3=O)sc3c1C1CCN3CC1)=NC2=C4C#N

InChI

InChI=1S/C26H21BrFN5OS/c27-13-4-5-16(28)14(10-13)20-15(11-29)24-31-23(30)22-19-12-6-8-32(9-7-12)25(19)35-26(22)33(24)17-2-1-3-18(34)21(17)20/h4-5,10,12,20H,1-3,6-9H2,(H2,30,31)/t20-/m1/s1

InChI Key

PWICPFBBYFJJKP-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD06619138

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.386

Distribution Coefficient, logD

-3.657

Water Solubility, LogSw

-4.58

Polar Surface Area

63.277

Acid Dissociation Constant (pKa)

16.65

Base Dissociation Constant (pKb)

15.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.62

8017-9108 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 8017-9108 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-9108 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9108
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9108
  • 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 8017-9108 available by request