S788-0197 Screening compound: (8aR,11aS)-1-{3-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-methoxybenzyl}dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-one

S788-0197 Screening compound: (8aR,11aS)-1-{3-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-methoxybenzyl}dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-one
S788-0197 Screening compound: (8aR,11aS)-1-{3-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-methoxybenzyl}dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S788-0197
(8aR,11aS)-1-{3-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-methoxybenzyl}dodecahydro-8H-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

S788-0197

Molecular Formula

C25H35N3O3 (C25 H35 N3 O3)

Compound Name

(8aR,11aS)-1-{3-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-methoxybenzyl}dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-one

IUPAC name

(8aR11aS)-1-({3-[(35-dimethyl-12-oxazol-4-yl)methyl]-4-methoxyphenyl}methyl)-dodecahydro-1H-cyclopenta[b][15]diazecin-8-one

SMILES

Cc1noc(C)c1Cc(cc(CN(CCCCCN1)[C@@H](CCC2)[C@@H]2C1=O)cc1)c1OC

InChI

InChI=1S/C25H35N3O3/c1-17-22(18(2)31-27-17)15-20-14-19(10-11-24(20)30-3)16-28-13-6-4-5-12-26-25(29)21-8-7-9-23(21)28/h10-11,14,21,23H,4-9,12-13,15-16H2,1-3H3,(H,26,29)/t21-,23+/m1/s1

InChI Key

POWSDGRIOQZBOV-GGAORHGYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.120

Distribution Coefficient, logD

2.487

Water Solubility, LogSw

-3.24

Polar Surface Area

58.521

Acid Dissociation Constant (pKa)

13.60

Base Dissociation Constant (pKb)

7.92

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S788-0197 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 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 S788-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S788-0197?
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What is the minimum amount of S788-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S788-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S788-0197
  • 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 S788-0197 available by request