C073-3681 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-3-(4-chlorophenethyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3681 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-3-(4-chlorophenethyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3681 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-3-(4-chlorophenethyl)-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 C073-3681
(1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-3-(4-chlorophenethyl)-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

C073-3681

Molecular Formula

C32H34Cl2FN3O4 (C32 H34 Cl2 FN3 O4)

Compound Name

(1R,2S,5R,7S)-N~6~-(3-chloro-4-fluorophenyl)-3-(4-chlorophenethyl)-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)-N6-(3-chloro-4-fluorophenyl)-3-[2-(4-chlorophenyl)ethyl]-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)cc(Cl)c4F)=O)O[C@H]3C=C1)N(CCc(cc1)ccc1Cl)C2=O)=O

InChI

InChI=1S/C32H34Cl2FN3O4/c1-17-4-3-5-24(18(17)2)37-30(40)28-32-14-12-25(42-32)26(29(39)36-21-10-11-23(35)22(34)16-21)27(32)31(41)38(28)15-13-19-6-8-20(33)9-7-19/h6-12,14,16-18,24-28H,3-5,13,15H2,1-2H3,(H,36,39)(H,37,40)/t17?,18?,24?,25-,26?,27-,28?,32-/m0/s1

InChI Key

IDEXAAJCHXSJMJ-XEYLWADBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

614.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.629

Distribution Coefficient, logD

4.362

Water Solubility, LogSw

-5.93

Polar Surface Area

72.165

Acid Dissociation Constant (pKa)

6.16

Base Dissociation Constant (pKb)

-0.05

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

46.90

C073-3681 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 C073-3681 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-3681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3681
  • 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 C073-3681 available by request