C073-3733 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-3-[3-(4-ethylpiperazino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3733 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-3-[3-(4-ethylpiperazino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3733 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-3-[3-(4-ethylpiperazino)propyl]-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 C073-3733
(1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-3-[3-(4-ethylpiperazino)propyl]-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

C073-3733

Molecular Formula

C33H45ClFN5O4 (C33 H45 ClFN5 O4)

Compound Name

(1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-N~2~-(2,3-dimethylcyclohexyl)-3-[3-(4-ethylpiperazino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5R7S)-N6-(3-chloro-4-fluorophenyl)-N2-(23-dimethylcyclohexyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CCN1CCN(CCCN(C([C@]2([C@H]3C4C(Nc(cc5)cc(Cl)c5F)=O)O[C@H]4C=C2)C(NC2C(C)C(C)CCC2)=O)C3=O)CC1

InChI

InChI=1S/C33H45ClFN5O4/c1-4-38-15-17-39(18-16-38)13-6-14-40-29(31(42)37-25-8-5-7-20(2)21(25)3)33-12-11-26(44-33)27(28(33)32(40)43)30(41)36-22-9-10-24(35)23(34)19-22/h9-12,19-21,25-29H,4-8,13-18H2,1-3H3,(H,36,41)(H,37,42)/t20?,21?,25?,26-,27?,28-,29?,33-/m0/s1

InChI Key

YXUPYOICHVILSX-YOBUAFPSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

630.2

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.207

Distribution Coefficient, logD

3.207

Water Solubility, LogSw

-3.68

Polar Surface Area

79.685

Acid Dissociation Constant (pKa)

6.16

Base Dissociation Constant (pKb)

8.30

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

66.70

C073-3733 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 C073-3733 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-3733 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3733
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3733
  • 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 C073-3733 available by request