4386-4471 Screening compound: N'~1~-[7-(tert-butyl)-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]benzohydrazide

4386-4471 Screening compound: N'~1~-[7-(tert-butyl)-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]benzohydrazide
4386-4471 Screening compound: N'~1~-[7-(tert-butyl)-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]benzohydrazide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4386-4471
N'~1~-[7-(tert-butyl)-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]benzohydrazide

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

4386-4471

Molecular Formula

C27H28N4O2S (C27 H28 N4 O2 S)

Compound Name

N'~1~-[7-(tert-butyl)-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]benzohydrazide

IUPAC name

N'-{11-tert-butyl-3-oxo-4-phenyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}benzohydrazide

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(N(c1ccccc1)C(NNC(c1ccccc1)=O)=N1)=O)c1s2

InChI

InChI=1S/C27H28N4O2S/c1-27(2,3)18-14-15-20-21(16-18)34-24-22(20)25(33)31(19-12-8-5-9-13-19)26(28-24)30-29-23(32)17-10-6-4-7-11-17/h4-13,18H,14-16H2,1-3H3,(H,28,30)(H,29,32)/t18-/m1/s1

InChI Key

KRXQDXAEVLYQSK-GOSISDBHSA-N

MDL Number (MFCD)

MFCD01897868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.493

Distribution Coefficient, logD

5.491

Water Solubility, LogSw

-5.56

Polar Surface Area

61.588

Acid Dissociation Constant (pKa)

9.87

Base Dissociation Constant (pKb)

0.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

4386-4471 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Proteases
  • Phosphatases

References: we are preparing a list of scientific research reports with 4386-4471 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4386-4471?
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What is the minimum amount of 4386-4471 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4386-4471
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4386-4471
  • 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 4386-4471 available by request