8017-9159 Screening compound: 4-amino-10-oxo-8-[4-(trifluoromethyl)phenyl]-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

8017-9159 Screening compound: 4-amino-10-oxo-8-[4-(trifluoromethyl)phenyl]-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
8017-9159 Screening compound: 4-amino-10-oxo-8-[4-(trifluoromethyl)phenyl]-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 8017-9159
4-amino-10-oxo-8-[4-(trifluoromethyl)phenyl]-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

8017-9159

Molecular Formula

C27H22F3N5OS (C27 H22 F3 N5 OS)

Compound Name

4-amino-10-oxo-8-[4-(trifluoromethyl)phenyl]-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-10-oxo-8-[4-(trifluoromethyl)phenyl]-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(C4c5ccc(C(F)(F)F)cc5)C3=O)sc3c1C1CCN3CC1)=NC2=C4C#N

InChI

InChI=1S/C27H22F3N5OS/c28-27(29,30)15-6-4-13(5-7-15)19-16(12-31)24-33-23(32)22-20-14-8-10-34(11-9-14)25(20)37-26(22)35(24)17-2-1-3-18(36)21(17)19/h4-7,14,19H,1-3,8-11H2,(H2,32,33)/t19-/m0/s1

InChI Key

ZEOGQHNGVNUOPQ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD06619189

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.073

Distribution Coefficient, logD

-3.969

Water Solubility, LogSw

-4.57

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

37.04

8017-9159 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 8017-9159 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-9159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9159
  • 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 8017-9159 available by request