S793-0052 Screening compound: 12-(oxane-4-carbonyl)-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-9-one

S793-0052 Screening compound: 12-(oxane-4-carbonyl)-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-9-one
S793-0052 Screening compound: 12-(oxane-4-carbonyl)-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-9-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S793-0052
12-(oxane-4-carbonyl)-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-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

S793-0052

Molecular Formula

C24H36N4O3 (C24 H36 N4 O3)

Compound Name

12-(oxane-4-carbonyl)-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[3,4-b]1,5-diazacycloundecan-9-one

IUPAC name

(9aR13aS)-12-(oxane-4-carbonyl)-1-[(pyridin-4-yl)methyl]-tetradecahydro-1H-pyrido[34-b]15-diazacycloundecan-9-one

SMILES

O=C(C1CCOCC1)N(CC[C@H]12)C[C@@H]2N(Cc2ccncc2)CCCCCCNC1=O

InChI

InChI=1S/C24H36N4O3/c29-23-21-7-14-28(24(30)20-8-15-31-16-9-20)18-22(21)27(13-4-2-1-3-10-26-23)17-19-5-11-25-12-6-19/h5-6,11-12,20-22H,1-4,7-10,13-18H2,(H,26,29)/t21-,22-/m0/s1

InChI Key

JTFUWGKKDCQTAG-VXKWHMMOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.016

Distribution Coefficient, logD

0.991

Water Solubility, LogSw

-1.96

Polar Surface Area

62.677

Acid Dissociation Constant (pKa)

13.60

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.83

S793-0052 in Drug Discovery

Included in Screening Libraries

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

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S793-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S793-0052?
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What is the minimum amount of S793-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S793-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S793-0052
  • 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 S793-0052 available by request