C073-2969 Screening compound: (1R,2S,5R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N~6~-(4-chlorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-2969 Screening compound: (1R,2S,5R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N~6~-(4-chlorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-2969 Screening compound: (1R,2S,5R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N~6~-(4-chlorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C073-2969
(1R,2S,5R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N~6~-(4-chlorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

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

C073-2969

Molecular Formula

C32H34ClN3O6 (C32 H34 ClN3 O6)

Compound Name

(1R,2S,5R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N~6~-(4-chlorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5R7S)-3-[(2H-13-benzodioxol-5-yl)methyl]-N6-(4-chlorophenyl)-N2-(23-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CC(CCC1)C(C)C1NC(C([C@]1([C@H]2C3C(Nc(cc4)ccc4Cl)=O)O[C@H]3C=C1)N(Cc(cc1)cc3c1OCO3)C2=O)=O

InChI

InChI=1S/C32H34ClN3O6/c1-17-4-3-5-22(18(17)2)35-30(38)28-32-13-12-24(42-32)26(29(37)34-21-9-7-20(33)8-10-21)27(32)31(39)36(28)15-19-6-11-23-25(14-19)41-16-40-23/h6-14,17-18,22,24,26-28H,3-5,15-16H2,1-2H3,(H,34,37)(H,35,38)/t17?,18?,22?,24-,26?,27-,28?,32-/m0/s1

InChI Key

NQZYMHAXICPEQH-NCFFXGSWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

592.09

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.301

Distribution Coefficient, logD

4.210

Water Solubility, LogSw

-4.63

Polar Surface Area

89.302

Acid Dissociation Constant (pKa)

8.04

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

46.90

C073-2969 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C073-2969 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-2969
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-2969
  • 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 C073-2969 available by request