D472-0408 Screening compound: 1,3-benzoxazol-2-yl [(7-isobutyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide

D472-0408 Screening compound: 1,3-benzoxazol-2-yl [(7-isobutyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide
D472-0408 Screening compound: 1,3-benzoxazol-2-yl [(7-isobutyl-8,9-dimethyl-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 D472-0408
1,3-benzoxazol-2-yl [(7-isobutyl-8,9-dimethyl-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

D472-0408

Molecular Formula

C21H22N6OS (C21 H22 N6 OS)

Compound Name

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

IUPAC name

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

SMILES

CC(C)Cn(c(C)c1C)c2c1c1nc(CSc3nc(cccc4)c4o3)nn1cn2

InChI

InChI=1S/C21H22N6OS/c1-12(2)9-26-14(4)13(3)18-19(26)22-11-27-20(18)24-17(25-27)10-29-21-23-15-7-5-6-8-16(15)28-21/h5-8,11-12H,9-10H2,1-4H3

InChI Key

WZCMQFBVBHHNFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD18180665

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.739

Distribution Coefficient, logD

4.694

Water Solubility, LogSw

-4.77

Polar Surface Area

49.999

Acid Dissociation Constant (pKa)

24.46

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

D472-0408 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D472-0408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D472-0408?
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What is the minimum amount of D472-0408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D472-0408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D472-0408
  • 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 D472-0408 available by request