C073-4798 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~6~-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-4798 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~6~-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-4798 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~6~-(3,5-dimethylphenyl)-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 C073-4798
(1S,2R,5S,7R)-N~2~-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~6~-(3,5-dimethylphenyl)-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

C073-4798

Molecular Formula

C33H37N3O6 (C33 H37 N3 O6)

Compound Name

(1S,2R,5S,7R)-N~2~-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~6~-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5S7R)-N2-cyclohexyl-3-[(23-dihydro-14-benzodioxin-2-yl)methyl]-N6-(35-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

Cc1cc(NC(C([C@H]2C(N(CC3Oc(cccc4)c4OC3)C3C(NC4CCCCC4)=O)=O)[C@H]4O[C@@]23C=C4)=O)cc(C)c1

InChI

InChI=1S/C33H37N3O6/c1-19-14-20(2)16-22(15-19)35-30(37)27-26-12-13-33(42-26)28(27)32(39)36(29(33)31(38)34-21-8-4-3-5-9-21)17-23-18-40-24-10-6-7-11-25(24)41-23/h6-7,10-16,21,23,26-29H,3-5,8-9,17-18H2,1-2H3,(H,34,38)(H,35,37)/t23?,26-,27?,28-,29?,33-/m0/s1

InChI Key

OYQNPQPYBHYQJI-ULLAAIEKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

571.67

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

4.506

Distribution Coefficient, logD

4.506

Water Solubility, LogSw

-4.42

Polar Surface Area

87.476

Acid Dissociation Constant (pKa)

10.20

Base Dissociation Constant (pKb)

-0.33

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

48.50

C073-4798 in Drug Discovery

Included in Screening Libraries

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C073-4798 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 C073-4798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-4798
  • 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 C073-4798 available by request