8017-7404 Screening compound: 8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene

8017-7404 Screening compound: 8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene
8017-7404 Screening compound: 8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7404
8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene

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

8017-7404

Molecular Formula

C16H17N3O4S2 (C16 H17 N3 O4 S2)

Compound Name

8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene

IUPAC name

816-dimethanesulfonyl-81617-triazatetracyclo[7.7.1.0^{27}.0^{1015}]heptadeca-246101214-hexaene

SMILES

CS(N(C(c1c2cccc1)NC1N2S(C)(=O)=O)c2c1cccc2)(=O)=O

InChI

InChI=1S/C16H17N3O4S2/c1-24(20,21)18-13-9-5-3-7-11(13)16-17-15(18)12-8-4-6-10-14(12)19(16)25(2,22)23/h3-10,15-17H,1-2H3

InChI Key

ROMXICIZQIJIER-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06243741

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.855

Distribution Coefficient, logD

1.844

Water Solubility, LogSw

-2.28

Polar Surface Area

72.948

Acid Dissociation Constant (pKa)

23.22

Base Dissociation Constant (pKb)

5.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

8017-7404 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 8017-7404 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-7404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7404
  • 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 8017-7404 available by request