8014-1196 Screening compound: ethyl 2-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-3-phenylpropanoate

8014-1196 Screening compound: ethyl 2-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-3-phenylpropanoate
8014-1196 Screening compound: ethyl 2-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-3-phenylpropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-1196
ethyl 2-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-3-phenylpropanoate

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

8014-1196

Molecular Formula

C27H28ClN5O5S (C27 H28 ClN5 O5 S)

Compound Name

ethyl 2-[2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-3-phenylpropanoate

IUPAC name

ethyl 2-[2-({7-[(4-chlorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-3-phenylpropanoate

SMILES

CCOC(C(Cc1ccccc1)NC(CSc1nc(N(C)C(N(C)C2=O)=O)c2n1Cc(cc1)ccc1Cl)=O)=O

InChI

InChI=1S/C27H28ClN5O5S/c1-4-38-25(36)20(14-17-8-6-5-7-9-17)29-21(34)16-39-26-30-23-22(24(35)32(3)27(37)31(23)2)33(26)15-18-10-12-19(28)13-11-18/h5-13,20H,4,14-16H2,1-3H3,(H,29,34)/t20-/m0/s1

InChI Key

IGTKENAPLZEUSY-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD03767530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

570.07

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.394

Distribution Coefficient, logD

4.394

Water Solubility, LogSw

-4.56

Polar Surface Area

87.870

Acid Dissociation Constant (pKa)

13.34

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

8014-1196 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8014-1196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-1196?
Check Price and Availability of 8014-1196, 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 8014-1196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-1196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-1196
  • 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 8014-1196 available by request