S731-0028 Screening compound: 1-(3-FLUORO-4-METHOXYBENZOYL)-11-(1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBONYL)-TETRADECAHYDROCYCLOPENTA[B]1,5-DIAZACYCLOUNDECAN-9-ONE

S731-0028 Screening compound: 1-(3-FLUORO-4-METHOXYBENZOYL)-11-(1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBONYL)-TETRADECAHYDROCYCLOPENTA[B]1,5-DIAZACYCLOUNDECAN-9-ONE
S731-0028 Screening compound: 1-(3-FLUORO-4-METHOXYBENZOYL)-11-(1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBONYL)-TETRADECAHYDROCYCLOPENTA[B]1,5-DIAZACYCLOUNDECAN-9-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-0028
1-(3-FLUORO-4-METHOXYBENZOYL)-11-(1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBONYL)-TETRADECAHYDROCYCLOPENTA[B]1,5-DIAZACYCLOUNDECAN-9-ONE

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

S731-0028

Molecular Formula

C30H36FN3O4 (C30 H36 FN3 O4)

Compound Name

1-(3-FLUORO-4-METHOXYBENZOYL)-11-(1,2,3,4-TETRAHYDROISOQUINOLINE-2-CARBONYL)-TETRADECAHYDROCYCLOPENTA[B]1,5-DIAZACYCLOUNDECAN-9-ONE

IUPAC name

(9aR11R12aS)-1-(3-fluoro-4-methoxybenzoyl)-11-(1234-tetrahydroisoquinoline-2-carbonyl)-tetradecahydrocyclopenta[b]15-diazacycloundecan-9-one

SMILES

COc(ccc(C(N(CCCCCCN1)[C@@H](C[C@@H](C2)C(N(CC3)Cc4c3cccc4)=O)[C@@H]2C1=O)=O)c1)c1F

InChI

InChI=1S/C30H36FN3O4/c1-38-27-11-10-21(17-25(27)31)30(37)34-14-7-3-2-6-13-32-28(35)24-16-23(18-26(24)34)29(36)33-15-12-20-8-4-5-9-22(20)19-33/h4-5,8-11,17,23-24,26H,2-3,6-7,12-16,18-19H2,1H3,(H,32,35)/t23-,24+,26-/m0/s1

InChI Key

FQRHLLMQOKXVAN-GSLIJJQTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.651

Distribution Coefficient, logD

3.651

Water Solubility, LogSw

-3.88

Polar Surface Area

65.815

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

3.32

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

S731-0028 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S731-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-0028?
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What is the minimum amount of S731-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-0028
  • 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 S731-0028 available by request