D167-0161 Screening compound: (1R,3R,6R,7R,9S)-N~9~-{3-[(ethyl-3-methylanilino)carbonyl]phenyl}-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide

D167-0161 Screening compound: (1R,3R,6R,7R,9S)-N~9~-{3-[(ethyl-3-methylanilino)carbonyl]phenyl}-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
D167-0161 Screening compound: (1R,3R,6R,7R,9S)-N~9~-{3-[(ethyl-3-methylanilino)carbonyl]phenyl}-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D167-0161
(1R,3R,6R,7R,9S)-N~9~-{3-[(ethyl-3-methylanilino)carbonyl]phenyl}-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide

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

D167-0161

Molecular Formula

C25H26N2O4 (C25 H26 N2 O4)

Compound Name

(1R,3R,6R,7R,9S)-N~9~-{3-[(ethyl-3-methylanilino)carbonyl]phenyl}-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide

IUPAC name

(1R3R6R7R9S)-N-{3-[ethyl(3-methylphenyl)carbamoyl]phenyl}-5-oxo-4-oxatricyclo[4.2.1.0^{37}]nonane-9-carboxamide

SMILES

CCN(C(c1cccc(NC([C@H]([C@@H](C[C@@H]23)C[C@@H]3O3)[C@H]2C3=O)=O)c1)=O)c1cc(C)ccc1

InChI

InChI=1S/C25H26N2O4/c1-3-27(18-9-4-6-14(2)10-18)24(29)15-7-5-8-17(11-15)26-23(28)21-16-12-19-20(13-16)31-25(30)22(19)21/h4-11,16,19-22H,3,12-13H2,1-2H3,(H,26,28)/t16-,19-,20+,21+,22-/m0/s1

InChI Key

OSWWUGHRQIZJBH-JDNQWYDXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.798

Distribution Coefficient, logD

3.798

Water Solubility, LogSw

-3.89

Polar Surface Area

61.117

Acid Dissociation Constant (pKa)

11.32

Base Dissociation Constant (pKb)

-1.13

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

40.00

D167-0161 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system

References: we are preparing a list of scientific research reports with D167-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D167-0161?
Check Price and Availability of D167-0161, 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 D167-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D167-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D167-0161
  • 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 D167-0161 available by request