8017-9109 Screening compound: 4-amino-8-(2,3-dimethoxyphenyl)-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

8017-9109 Screening compound: 4-amino-8-(2,3-dimethoxyphenyl)-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
8017-9109 Screening compound: 4-amino-8-(2,3-dimethoxyphenyl)-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 8017-9109
4-amino-8-(2,3-dimethoxyphenyl)-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

8017-9109

Molecular Formula

C28H27N5O3S (C28 H27 N5 O3 S)

Compound Name

4-amino-8-(2,3-dimethoxyphenyl)-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-(23-dimethoxyphenyl)-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

COc1cccc(C(C(C(CCC2)=O)=C2N2c3c4c(C5CCN6CC5)c6s3)C(C#N)=C2N=C4N)c1OC

InChI

InChI=1S/C28H27N5O3S/c1-35-19-8-3-5-15(24(19)36-2)21-16(13-29)26-31-25(30)23-20-14-9-11-32(12-10-14)27(20)37-28(23)33(26)17-6-4-7-18(34)22(17)21/h3,5,8,14,21H,4,6-7,9-12H2,1-2H3,(H2,30,31)/t21-/m0/s1

InChI Key

YBXQIVZBFVTBSN-NRFANRHFSA-N

MDL Number (MFCD)

MFCD06619139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.236

Distribution Coefficient, logD

-4.683

Water Solubility, LogSw

-3.57

Polar Surface Area

78.624

Acid Dissociation Constant (pKa)

16.65

Base Dissociation Constant (pKb)

15.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.29

References: we are preparing a list of scientific research reports with 8017-9109 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-9109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9109
  • 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 8017-9109 available by request