S802-0039 Screening compound: 1-[2-(4-fluorophenoxy)acetyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-dodecahydro-1H-cyclopenta[b][1,5]diazecin-8-one

S802-0039 Screening compound: 1-[2-(4-fluorophenoxy)acetyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-dodecahydro-1H-cyclopenta[b][1,5]diazecin-8-one
S802-0039 Screening compound: 1-[2-(4-fluorophenoxy)acetyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-dodecahydro-1H-cyclopenta[b][1,5]diazecin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S802-0039
1-[2-(4-fluorophenoxy)acetyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-dodecahydro-1H-cyclopenta[b][1,5]diazecin-8-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

S802-0039

Molecular Formula

C29H34FN3O4 (C29 H34 FN3 O4)

Compound Name

1-[2-(4-fluorophenoxy)acetyl]-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-dodecahydro-1H-cyclopenta[b][1,5]diazecin-8-one

IUPAC name

(8aS10S11aR)-1-[2-(4-fluorophenoxy)acetyl]-10-(1234-tetrahydroisoquinoline-2-carbonyl)-dodecahydro-1H-cyclopenta[b][15]diazecin-8-one

SMILES

O=C(COc(cc1)ccc1F)N(CCCCCN1)[C@@H](C[C@@H](C2)C(N(CC3)Cc4c3cccc4)=O)[C@@H]2C1=O

InChI

InChI=1S/C29H34FN3O4/c30-23-8-10-24(11-9-23)37-19-27(34)33-14-5-1-4-13-31-28(35)25-16-22(17-26(25)33)29(36)32-15-12-20-6-2-3-7-21(20)18-32/h2-3,6-11,22,25-26H,1,4-5,12-19H2,(H,31,35)/t22-,25+,26-/m0/s1

InChI Key

LFURZICBFNUORU-DFCKQENNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.953

Distribution Coefficient, logD

2.953

Water Solubility, LogSw

-3.20

Polar Surface Area

65.156

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

1.67

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

48.28

S802-0039 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S802-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S802-0039?
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What is the minimum amount of S802-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S802-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S802-0039
  • 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 S802-0039 available by request