D472-0081 Screening compound: 1,3-benzothiazol-2-yl [(8,9-dimethyl-7-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide

D472-0081 Screening compound: 1,3-benzothiazol-2-yl [(8,9-dimethyl-7-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide
D472-0081 Screening compound: 1,3-benzothiazol-2-yl [(8,9-dimethyl-7-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound D472-0081
1,3-benzothiazol-2-yl [(8,9-dimethyl-7-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide

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

D472-0081

Molecular Formula

C23H18N6S2 (C23 H18 N6 S2)

Compound Name

1,3-benzothiazol-2-yl [(8,9-dimethyl-7-phenyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide

IUPAC name

4-[(13-benzothiazol-2-ylsulfanyl)methyl]-1112-dimethyl-10-phenyl-356810-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(9)24711-pentaene

SMILES

Cc(c1c2ncn3nc(CSc4nc(cccc5)c5s4)nc13)c(C)n2-c1ccccc1

InChI

InChI=1S/C23H18N6S2/c1-14-15(2)29(16-8-4-3-5-9-16)21-20(14)22-26-19(27-28(22)13-24-21)12-30-23-25-17-10-6-7-11-18(17)31-23/h3-11,13H,12H2,1-2H3

InChI Key

DYUMBHKQFMSUHA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14830665

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.217

Distribution Coefficient, logD

5.172

Water Solubility, LogSw

-5.44

Polar Surface Area

42.889

Acid Dissociation Constant (pKa)

26.74

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

D472-0081 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D472-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D472-0081?
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What is the minimum amount of D472-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D472-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D472-0081
  • 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 D472-0081 available by request