8017-9198 Screening compound: 4-amino-8-(4-nitrophenyl)-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

8017-9198 Screening compound: 4-amino-8-(4-nitrophenyl)-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
8017-9198 Screening compound: 4-amino-8-(4-nitrophenyl)-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 8017-9198
4-amino-8-(4-nitrophenyl)-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

8017-9198

Molecular Formula

C26H22N6O3S (C26 H22 N6 O3 S)

Compound Name

4-amino-8-(4-nitrophenyl)-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-(4-nitrophenyl)-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(cc5)ccc5[N+]([O-])=O)C3=O)sc3c1C1CCN3CC1)=NC2=C4C#N

InChI

InChI=1S/C26H22N6O3S/c27-12-16-19(13-4-6-15(7-5-13)32(34)35)21-17(2-1-3-18(21)33)31-24(16)29-23(28)22-20-14-8-10-30(11-9-14)25(20)36-26(22)31/h4-7,14,19H,1-3,8-11H2,(H2,28,29)/t19-/m0/s1

InChI Key

BIJNYMBFNALRPO-IBGZPJMESA-N

MDL Number (MFCD)

MFCD06619228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.126

Distribution Coefficient, logD

-4.917

Water Solubility, LogSw

-3.54

Polar Surface Area

96.658

Acid Dissociation Constant (pKa)

16.65

Base Dissociation Constant (pKb)

15.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

References: we are preparing a list of scientific research reports with 8017-9198 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9198
  • 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 8017-9198 available by request