C073-5399 Screening compound: (1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~6~-(3-methoxyphenyl)-N~2~-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-5399 Screening compound: (1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~6~-(3-methoxyphenyl)-N~2~-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-5399 Screening compound: (1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~6~-(3-methoxyphenyl)-N~2~-(2-methylcyclohexyl)-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 C073-5399
(1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~6~-(3-methoxyphenyl)-N~2~-(2-methylcyclohexyl)-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

C073-5399

Molecular Formula

C39H50N4O5 (C39 H50 N4 O5)

Compound Name

(1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~6~-(3-methoxyphenyl)-N~2~-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

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

SMILES

CC(CCCC1)C1NC(C([C@]1([C@H]2C3C(Nc4cc(OC)ccc4)=O)O[C@H]3C=C1)N(CCCN1CCC(Cc3ccccc3)CC1)C2=O)=O

InChI

InChI=1S/C39H50N4O5/c1-26-10-6-7-15-31(26)41-37(45)35-39-19-16-32(48-39)33(36(44)40-29-13-8-14-30(25-29)47-2)34(39)38(46)43(35)21-9-20-42-22-17-28(18-23-42)24-27-11-4-3-5-12-27/h3-5,8,11-14,16,19,25-26,28,31-35H,6-7,9-10,15,17-18,20-24H2,1-2H3,(H,40,44)(H,41,45)/t26?,31?,32-,33?,34-,35?,39-/m0/s1

InChI Key

RZDKXJSNSIMIMJ-DZUAZKQQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

654.85

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.649

Distribution Coefficient, logD

3.965

Water Solubility, LogSw

-5.49

Polar Surface Area

83.420

Acid Dissociation Constant (pKa)

8.85

Base Dissociation Constant (pKb)

9.08

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

56.40

C073-5399 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 C073-5399 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C073-5399?
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What is the minimum amount of C073-5399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-5399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-5399
  • 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 C073-5399 available by request