C073-3613 Screening compound: (1S,2R,5S,7R)-3-(3,4-dimethoxyphenethyl)-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(4-isopropylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3613 Screening compound: (1S,2R,5S,7R)-3-(3,4-dimethoxyphenethyl)-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(4-isopropylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3613 Screening compound: (1S,2R,5S,7R)-3-(3,4-dimethoxyphenethyl)-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(4-isopropylphenyl)-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 C073-3613
(1S,2R,5S,7R)-3-(3,4-dimethoxyphenethyl)-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(4-isopropylphenyl)-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

C073-3613

Molecular Formula

C37H47N3O6 (C37 H47 N3 O6)

Compound Name

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

IUPAC name

(5S7R)-3-[2-(34-dimethoxyphenyl)ethyl]-N2-(23-dimethylcyclohexyl)-4-oxo-N6-[4-(propan-2-yl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CC(C)c(cc1)ccc1NC(C([C@H]1C(N(CCc(cc2)cc(OC)c2OC)C2C(NC3C(C)C(C)CCC3)=O)=O)[C@H]3O[C@@]12C=C3)=O

InChI

InChI=1S/C37H47N3O6/c1-21(2)25-11-13-26(14-12-25)38-34(41)31-29-16-18-37(46-29)32(31)36(43)40(19-17-24-10-15-28(44-5)30(20-24)45-6)33(37)35(42)39-27-9-7-8-22(3)23(27)4/h10-16,18,20-23,27,29,31-33H,7-9,17,19H2,1-6H3,(H,38,41)(H,39,42)/t22?,23?,27?,29-,31?,32-,33?,37-/m0/s1

InChI Key

HHNNWMAYYYKILP-YBUWZNECSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

629.8

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.159

Distribution Coefficient, logD

5.157

Water Solubility, LogSw

-5.09

Polar Surface Area

87.426

Acid Dissociation Constant (pKa)

9.71

Base Dissociation Constant (pKb)

-0.05

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

54.10

C073-3613 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 C073-3613 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-3613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3613
  • 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 C073-3613 available by request