D167-0213 Screening compound: (1R,3R,6R,7R,9S)-N~9~-(3-{[2-chloro(methyl)anilino]carbonyl}phenyl)-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide

D167-0213 Screening compound: (1R,3R,6R,7R,9S)-N~9~-(3-{[2-chloro(methyl)anilino]carbonyl}phenyl)-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide
D167-0213 Screening compound: (1R,3R,6R,7R,9S)-N~9~-(3-{[2-chloro(methyl)anilino]carbonyl}phenyl)-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D167-0213
(1R,3R,6R,7R,9S)-N~9~-(3-{[2-chloro(methyl)anilino]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

D167-0213

Molecular Formula

C23H21ClN2O4 (C23 H21 ClN2 O4)

Compound Name

(1R,3R,6R,7R,9S)-N~9~-(3-{[2-chloro(methyl)anilino]carbonyl}phenyl)-5-oxo-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxamide

IUPAC name

(1R3R6R7R9S)-N-{3-[(2-chlorophenyl)(methyl)carbamoyl]phenyl}-5-oxo-4-oxatricyclo[4.2.1.0^{37}]nonane-9-carboxamide

SMILES

CN(C(c1cc(NC([C@H]([C@@H](C[C@@H]23)C[C@@H]3O3)[C@H]2C3=O)=O)ccc1)=O)c(cccc1)c1Cl

InChI

InChI=1S/C23H21ClN2O4/c1-26(17-8-3-2-7-16(17)24)22(28)12-5-4-6-14(9-12)25-21(27)19-13-10-15-18(11-13)30-23(29)20(15)19/h2-9,13,15,18-20H,10-11H2,1H3,(H,25,27)/t13-,15-,18-,19+,20-/m0/s1

InChI Key

JXPSZXUYKFSBBG-DYWRSEPTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.214

Distribution Coefficient, logD

3.214

Water Solubility, LogSw

-3.74

Polar Surface Area

60.838

Acid Dissociation Constant (pKa)

11.32

Base Dissociation Constant (pKb)

-1.13

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

34.80

D167-0213 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 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
  • PPI modulators

References: we are preparing a list of scientific research reports with D167-0213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D167-0213?
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What is the minimum amount of D167-0213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D167-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D167-0213
  • 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 D167-0213 available by request