6996-0852 Screening compound: 1,3,3,7a-tetramethyl-2,5,6-triphenyl-2a,3,4,5,6,7a-hexahydro-7H-4a,7b-diazacyclopenta[cd]inden-7-one

6996-0852 Screening compound: 1,3,3,7a-tetramethyl-2,5,6-triphenyl-2a,3,4,5,6,7a-hexahydro-7H-4a,7b-diazacyclopenta[cd]inden-7-one
6996-0852 Screening compound: 1,3,3,7a-tetramethyl-2,5,6-triphenyl-2a,3,4,5,6,7a-hexahydro-7H-4a,7b-diazacyclopenta[cd]inden-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6996-0852
1,3,3,7a-tetramethyl-2,5,6-triphenyl-2a,3,4,5,6,7a-hexahydro-7H-4a,7b-diazacyclopenta[cd]inden-7-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

6996-0852

Molecular Formula

C31H32N2O (C31 H32 N2 O)

Compound Name

1,3,3,7a-tetramethyl-2,5,6-triphenyl-2a,3,4,5,6,7a-hexahydro-7H-4a,7b-diazacyclopenta[cd]inden-7-one

IUPAC name

3367-tetramethyl-5910-triphenyl-111-diazatricyclo[5.3.1.0^{411}]undec-5-en-8-one

SMILES

CC(C)(C1)C(C(c2ccccc2)=C(C)C2(C)C(C3c4ccccc4)=O)N2N1C3c1ccccc1

InChI

InChI=1S/C31H32N2O/c1-21-25(22-14-8-5-9-15-22)28-30(2,3)20-32-27(24-18-12-7-13-19-24)26(23-16-10-6-11-17-23)29(34)31(21,4)33(28)32/h5-19,26-28H,20H2,1-4H3

InChI Key

WGANOYMMECCSOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04402647

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.61

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.105

Distribution Coefficient, logD

7.105

Water Solubility, LogSw

-5.82

Polar Surface Area

18.732

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

32.30

6996-0852 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6996-0852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6996-0852?
Check Price and Availability of 6996-0852, 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 6996-0852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6996-0852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6996-0852
  • 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 6996-0852 available by request