D002-0006 Screening compound: 1-[(2R,3S)-3-(4-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone

D002-0006 Screening compound: 1-[(2R,3S)-3-(4-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone
D002-0006 Screening compound: 1-[(2R,3S)-3-(4-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound D002-0006
1-[(2R,3S)-3-(4-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone

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

D002-0006

Molecular Formula

C17H20ClN3O (C17 H20 ClN3 O)

Compound Name

1-[(2R,3S)-3-(4-chlorophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-propanone

IUPAC name

1-[(2R3S)-3-(4-chlorophenyl)-145-triazatricyclo[5.2.2.0^{26}]undec-5-en-4-yl]propan-1-one

SMILES

CCC(N1N=C2C(CC3)CCN3[C@H]2[C@H]1c(cc1)ccc1Cl)=O

InChI

InChI=1S/C17H20ClN3O/c1-2-14(22)21-16(12-3-5-13(18)6-4-12)17-15(19-21)11-7-9-20(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3/t16-,17-/m1/s1

InChI Key

FZFJCNSCYOLEKA-IAGOWNOFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.82

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.361

Distribution Coefficient, logD

3.361

Water Solubility, LogSw

-3.80

Polar Surface Area

28.547

Acid Dissociation Constant (pKa)

19.45

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.90

D002-0006 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Spiro Library (21655 compounds)

Targeted Diversity Library (40567 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with D002-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D002-0006?
Check Price and Availability of D002-0006, 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 D002-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D002-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D002-0006
  • 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 D002-0006 available by request