3837-0657 Screening compound: 5,12-bis(2-phenylpropyl)-5,12-diazapentacyclo[7.5.2.0~2,8~.0~3,7~.0~10,14~]hexadec-15-ene-4,6,11,13-tetraone

3837-0657 Screening compound: 5,12-bis(2-phenylpropyl)-5,12-diazapentacyclo[7.5.2.0~2,8~.0~3,7~.0~10,14~]hexadec-15-ene-4,6,11,13-tetraone
3837-0657 Screening compound: 5,12-bis(2-phenylpropyl)-5,12-diazapentacyclo[7.5.2.0~2,8~.0~3,7~.0~10,14~]hexadec-15-ene-4,6,11,13-tetraone alternative view

Chemical Structure Depiction of ChemDiv screening compound 3837-0657
5,12-bis(2-phenylpropyl)-5,12-diazapentacyclo[7.5.2.0~2,8~.0~3,7~.0~10,14~]hexadec-15-ene-4,6,11,13-tetraone

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

3837-0657

Molecular Formula

C32H32N2O4 (C32 H32 N2 O4)

Compound Name

5,12-bis(2-phenylpropyl)-5,12-diazapentacyclo[7.5.2.0~2,8~.0~3,7~.0~10,14~]hexadec-15-ene-4,6,11,13-tetraone

IUPAC name

512-bis(2-phenylpropyl)-512-diazapentacyclo[7.5.2.0^{28}.0^{37}.0^{1014}]hexadec-15-ene-461113-tetrone

SMILES

CC(CN(C(C(C12)C3C2C(C2C(N4CC(C)c5ccccc5)=O)C=CC1C2C4=O)=O)C3=O)c1ccccc1

InChI

InChI=1S/C32H32N2O4/c1-17(19-9-5-3-6-10-19)15-33-29(35)25-21-13-14-22(26(25)30(33)36)24-23(21)27-28(24)32(38)34(31(27)37)16-18(2)20-11-7-4-8-12-20/h3-14,17-18,21-28H,15-16H2,1-2H3

InChI Key

UHIAVCPVPHJPQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062378

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.313

Distribution Coefficient, logD

4.313

Water Solubility, LogSw

-4.39

Polar Surface Area

59.109

Acid Dissociation Constant (pKa)

18.94

Base Dissociation Constant (pKb)

-7.07

Number of Chiral Centers

10.00

Percent sp3 carbon bonding

43.80

3837-0657 in Drug Discovery

Included in Screening Libraries

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

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 3837-0657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3837-0657?
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What is the minimum amount of 3837-0657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3837-0657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3837-0657
  • 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 3837-0657 available by request