D002-0032 Screening compound: 1-{(2R,3S)-3-[4-(methylsulfanyl)phenyl]-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl}-1-ethanone

D002-0032 Screening compound: 1-{(2R,3S)-3-[4-(methylsulfanyl)phenyl]-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl}-1-ethanone
D002-0032 Screening compound: 1-{(2R,3S)-3-[4-(methylsulfanyl)phenyl]-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound D002-0032
1-{(2R,3S)-3-[4-(methylsulfanyl)phenyl]-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl}-1-ethanone

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

D002-0032

Molecular Formula

C17H21N3OS (C17 H21 N3 OS)

Compound Name

1-{(2R,3S)-3-[4-(methylsulfanyl)phenyl]-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl}-1-ethanone

IUPAC name

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

SMILES

CC(N1N=C2C(CC3)CCN3[C@H]2[C@H]1c(cc1)ccc1SC)=O

InChI

InChI=1S/C17H21N3OS/c1-11(21)20-16(13-3-5-14(22-2)6-4-13)17-15(18-20)12-7-9-19(17)10-8-12/h3-6,12,16-17H,7-10H2,1-2H3/t16-,17-/m1/s1

InChI Key

ONBXBWPRHNZNJM-IAGOWNOFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.959

Distribution Coefficient, logD

2.959

Water Solubility, LogSw

-2.95

Polar Surface Area

29.542

Acid Dissociation Constant (pKa)

19.34

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.90

D002-0032 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D002-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D002-0032?
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What is the minimum amount of D002-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D002-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D002-0032
  • 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 D002-0032 available by request