C073-6440 Screening compound: (1S,2R,5S,7R)-3-[(1-ethyl-2-pyrrolidinyl)methyl]-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-6440 Screening compound: (1S,2R,5S,7R)-3-[(1-ethyl-2-pyrrolidinyl)methyl]-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-6440 Screening compound: (1S,2R,5S,7R)-3-[(1-ethyl-2-pyrrolidinyl)methyl]-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-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 C073-6440
(1S,2R,5S,7R)-3-[(1-ethyl-2-pyrrolidinyl)methyl]-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-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

C073-6440

Molecular Formula

C31H42N4O4 (C31 H42 N4 O4)

Compound Name

(1S,2R,5S,7R)-3-[(1-ethyl-2-pyrrolidinyl)methyl]-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5S7R)-3-[(1-ethylpyrrolidin-2-yl)methyl]-N2-(2-methylcyclohexyl)-N6-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CCN1C(CN(C([C@]2([C@H]3C4C(Nc5cc(C)ccc5)=O)O[C@H]4C=C2)C(NC2C(C)CCCC2)=O)C3=O)CCC1

InChI

InChI=1S/C31H42N4O4/c1-4-34-16-8-12-22(34)18-35-27(29(37)33-23-13-6-5-10-20(23)3)31-15-14-24(39-31)25(26(31)30(35)38)28(36)32-21-11-7-9-19(2)17-21/h7,9,11,14-15,17,20,22-27H,4-6,8,10,12-13,16,18H2,1-3H3,(H,32,36)(H,33,37)/t20?,22?,23?,24-,25?,26-,27?,31-/m0/s1

InChI Key

OYJAGWBVJSCPKR-VTKYCRDUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.463

Distribution Coefficient, logD

2.641

Water Solubility, LogSw

-3.70

Polar Surface Area

76.094

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

8.15

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

64.50

C073-6440 in Drug Discovery

Included in Screening Libraries

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C073-6440 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-6440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-6440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-6440
  • 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 C073-6440 available by request