D002-0037 Screening compound: 1-[(2R,3S)-3-(3,4,5-trimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone

D002-0037 Screening compound: 1-[(2R,3S)-3-(3,4,5-trimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone
D002-0037 Screening compound: 1-[(2R,3S)-3-(3,4,5-trimethoxyphenyl)-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 D002-0037
1-[(2R,3S)-3-(3,4,5-trimethoxyphenyl)-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

D002-0037

Molecular Formula

C19H25N3O4 (C19 H25 N3 O4)

Compound Name

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

IUPAC name

1-[(2R3S)-3-(345-trimethoxyphenyl)-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(cc1OC)cc(OC)c1OC)=O

InChI

InChI=1S/C19H25N3O4/c1-11(23)22-17(18-16(20-22)12-5-7-21(18)8-6-12)13-9-14(24-2)19(26-4)15(10-13)25-3/h9-10,12,17-18H,5-8H2,1-4H3/t17-,18+/m1/s1

InChI Key

JOZLYFAHIOGJIY-MSOLQXFVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.932

Distribution Coefficient, logD

1.931

Water Solubility, LogSw

-2.26

Polar Surface Area

52.520

Acid Dissociation Constant (pKa)

19.34

Base Dissociation Constant (pKb)

4.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

D002-0037 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D002-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D002-0037?
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What is the minimum amount of D002-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D002-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D002-0037
  • 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 D002-0037 available by request