S990-0596 Screening compound: 4-acetyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-methylbutyl)-1,4-diazepane-1-carboxamide

S990-0596 Screening compound: 4-acetyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-methylbutyl)-1,4-diazepane-1-carboxamide
S990-0596 Screening compound: 4-acetyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-methylbutyl)-1,4-diazepane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S990-0596
4-acetyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-methylbutyl)-1,4-diazepane-1-carboxamide

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

S990-0596

Molecular Formula

C16H27N5O3 (C16 H27 N5 O3)

Compound Name

4-acetyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-methylbutyl)-1,4-diazepane-1-carboxamide

IUPAC name

4-acetyl-5-(3-methyl-124-oxadiazol-5-yl)-N-(3-methylbutyl)-14-diazepane-1-carboxamide

SMILES

CC(C)CCNC(N(CCC1c2nc(C)no2)CCN1C(C)=O)=O

InChI

InChI=1S/C16H27N5O3/c1-11(2)5-7-17-16(23)20-8-6-14(15-18-12(3)19-24-15)21(10-9-20)13(4)22/h11,14H,5-10H2,1-4H3,(H,17,23)/t14-/m1/s1

InChI Key

AXWQOJKZSBCSDL-CQSZACIVSA-N

MDL Number (MFCD)

MFCD32233119

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.518

Distribution Coefficient, logD

1.518

Water Solubility, LogSw

-1.97

Polar Surface Area

75.653

Acid Dissociation Constant (pKa)

15.70

Base Dissociation Constant (pKb)

2.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

75.00

S990-0596 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S990-0596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S990-0596?
Check Price and Availability of S990-0596, 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 S990-0596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S990-0596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S990-0596
  • 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 S990-0596 available by request