4112-0704 Screening compound: dimethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}isophthalate

4112-0704 Screening compound: dimethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}isophthalate
4112-0704 Screening compound: dimethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}isophthalate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0704
dimethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}isophthalate

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

4112-0704

Molecular Formula

C21H19N3O5S2 (C21 H19 N3 O5 S2)

Compound Name

dimethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}isophthalate

IUPAC name

13-dimethyl 5-(2-{7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)911-tetraen-12-ylsulfanyl}acetamido)benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(CSc2c(c(CCC3)c3s3)c3ncn2)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C21H19N3O5S2/c1-28-20(26)11-6-12(21(27)29-2)8-13(7-11)24-16(25)9-30-18-17-14-4-3-5-15(14)31-19(17)23-10-22-18/h6-8,10H,3-5,9H2,1-2H3,(H,24,25)

InChI Key

WRFSZAHYXIAHLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02328244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.507

Distribution Coefficient, logD

4.507

Water Solubility, LogSw

-4.58

Polar Surface Area

86.797

Acid Dissociation Constant (pKa)

11.63

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4112-0704 in Drug Discovery

Included in Screening Libraries

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

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4112-0704 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0704?
Check Price and Availability of 4112-0704, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4112-0704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0704
  • 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 4112-0704 available by request