C073-3557 Screening compound: (1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(3-methoxybenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3557 Screening compound: (1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(3-methoxybenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3557 Screening compound: (1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(3-methoxybenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-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 C073-3557
(1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(3-methoxybenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-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

C073-3557

Molecular Formula

C33H39N3O5S (C33 H39 N3 O5 S)

Compound Name

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

IUPAC name

(5R7S)-N2-(23-dimethylcyclohexyl)-3-[(3-methoxyphenyl)methyl]-N6-[3-(methylsulfanyl)phenyl]-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(Nc4cccc(SC)c4)=O)O[C@H]3C=C1)N(Cc1cc(OC)ccc1)C2=O)=O

InChI

InChI=1S/C33H39N3O5S/c1-19-8-5-13-25(20(19)2)35-31(38)29-33-15-14-26(41-33)27(30(37)34-22-10-7-12-24(17-22)42-4)28(33)32(39)36(29)18-21-9-6-11-23(16-21)40-3/h6-7,9-12,14-17,19-20,25-29H,5,8,13,18H2,1-4H3,(H,34,37)(H,35,38)/t19?,20?,25?,26-,27?,28-,29?,33-/m0/s1

InChI Key

BCYGSLBLVPYRPZ-YCBGFCJBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

589.76

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.351

Distribution Coefficient, logD

4.349

Water Solubility, LogSw

-4.48

Polar Surface Area

79.731

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

48.50

C073-3557 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 C073-3557 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3557
  • 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 C073-3557 available by request