F145-0577 Screening compound: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-3-oxopropyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

F145-0577 Screening compound: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-3-oxopropyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
F145-0577 Screening compound: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-3-oxopropyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F145-0577
2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-3-oxopropyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

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

F145-0577

Molecular Formula

C26H30N4O4S (C26 H30 N4 O4 S)

Compound Name

2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-3-oxopropyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

5-(3-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-3-oxopropyl)-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)5-trien-3-one

SMILES

O=C(CCC(N1)=Nc(sc2c3CCCCC2)c3C1=O)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C26H30N4O4S/c31-23(30-12-10-29(11-13-30)15-17-6-7-19-20(14-17)34-16-33-19)9-8-22-27-25(32)24-18-4-2-1-3-5-21(18)35-26(24)28-22/h6-7,14H,1-5,8-13,15-16H2,(H,27,28,32)

InChI Key

JKKOISZWXBEGEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD11999378

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.182

Distribution Coefficient, logD

2.838

Water Solubility, LogSw

-3.46

Polar Surface Area

72.103

Acid Dissociation Constant (pKa)

10.25

Base Dissociation Constant (pKb)

7.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

F145-0577 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with F145-0577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F145-0577?
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What is the minimum amount of F145-0577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F145-0577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F145-0577
  • 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 F145-0577 available by request