S789-0097 Screening compound: 8-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-1-oxa-4,8-diazacycloundecan-5-one

S789-0097 Screening compound: 8-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-1-oxa-4,8-diazacycloundecan-5-one
S789-0097 Screening compound: 8-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-1-oxa-4,8-diazacycloundecan-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S789-0097
8-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-1-oxa-4,8-diazacycloundecan-5-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

S789-0097

Molecular Formula

C21H27N3O3 (C21 H27 N3 O3)

Compound Name

8-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-1-oxa-4,8-diazacycloundecan-5-one

IUPAC name

n/a

SMILES

Cc1ccc(C)n1-c(cc1)ccc1C(N(CCCOCCN1)CCC1=O)=O

InChI

InChI=1S/C21H27N3O3/c1-16-4-5-17(2)24(16)19-8-6-18(7-9-19)21(26)23-12-3-14-27-15-11-22-20(25)10-13-23/h4-9H,3,10-15H2,1-2H3,(H,22,25)

InChI Key

IIEYYADXMJVTLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30461983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.018

Distribution Coefficient, logD

1.018

Water Solubility, LogSw

-1.97

Polar Surface Area

53.039

Acid Dissociation Constant (pKa)

14.39

Base Dissociation Constant (pKb)

-0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

S789-0097 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 S789-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S789-0097?
Check Price and Availability of S789-0097, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S789-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S789-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S789-0097
  • 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 S789-0097 available by request