8017-6389 Screening compound: 3,4,5-triethoxy-N~1~-[2-(trifluoromethyl)[1,3]benzimidazo[2,1-b][1,3]benzothiazol-4-yl]benzamide

8017-6389 Screening compound: 3,4,5-triethoxy-N~1~-[2-(trifluoromethyl)[1,3]benzimidazo[2,1-b][1,3]benzothiazol-4-yl]benzamide
8017-6389 Screening compound: 3,4,5-triethoxy-N~1~-[2-(trifluoromethyl)[1,3]benzimidazo[2,1-b][1,3]benzothiazol-4-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6389
3,4,5-triethoxy-N~1~-[2-(trifluoromethyl)[1,3]benzimidazo[2,1-b][1,3]benzothiazol-4-yl]benzamide

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

8017-6389

Molecular Formula

C27H24F3N3O4S (C27 H24 F3 N3 O4 S)

Compound Name

3,4,5-triethoxy-N~1~-[2-(trifluoromethyl)[1,3]benzimidazo[2,1-b][1,3]benzothiazol-4-yl]benzamide

IUPAC name

345-triethoxy-N-[4-(trifluoromethyl)-8-thia-110-diazatetracyclo[7.7.0.0^{27}.0^{1116}]hexadeca-246911(16)1214-heptaen-6-yl]benzamide

SMILES

CCOc1cc(C(Nc2c3sc4nc(cccc5)c5n4c3cc(C(F)(F)F)c2)=O)cc(OCC)c1OCC

InChI

InChI=1S/C27H24F3N3O4S/c1-4-35-21-11-15(12-22(36-5-2)23(21)37-6-3)25(34)31-18-13-16(27(28,29)30)14-20-24(18)38-26-32-17-9-7-8-10-19(17)33(20)26/h7-14H,4-6H2,1-3H3,(H,31,34)

InChI Key

ZBBCNHJOFBUUBE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.612

Distribution Coefficient, logD

6.609

Water Solubility, LogSw

-5.64

Polar Surface Area

52.344

Acid Dissociation Constant (pKa)

9.60

Base Dissociation Constant (pKb)

3.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.93

8017-6389 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 8017-6389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6389?
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What is the minimum amount of 8017-6389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6389
  • 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 8017-6389 available by request