S994-0029 Screening compound: 8-(thiophene-2-sulfonyl)-decahydropyrazino[1,2-d][1,4]diazepin-1-one

S994-0029 Screening compound: 8-(thiophene-2-sulfonyl)-decahydropyrazino[1,2-d][1,4]diazepin-1-one
S994-0029 Screening compound: 8-(thiophene-2-sulfonyl)-decahydropyrazino[1,2-d][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S994-0029
8-(thiophene-2-sulfonyl)-decahydropyrazino[1,2-d][1,4]diazepin-1-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

S994-0029

Molecular Formula

C12H17N3O3S2 (C12 H17 N3 O3 S2)

Compound Name

8-(thiophene-2-sulfonyl)-decahydropyrazino[1,2-d][1,4]diazepin-1-one

IUPAC name

8-(thiophene-2-sulfonyl)-decahydropyrazino[12-d][14]diazepin-1-one

SMILES

O=C1NCCN(CC2)C1CCN2S(c1cccs1)(=O)=O

InChI

InChI=1S/C12H17N3O3S2/c16-12-10-3-5-15(8-7-14(10)6-4-13-12)20(17,18)11-2-1-9-19-11/h1-2,9-10H,3-8H2,(H,13,16)/t10-/m1/s1

InChI Key

GAVOPDHAQIHAEK-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD32232895

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.044

Distribution Coefficient, logD

0.043

Water Solubility, LogSw

-2.20

Polar Surface Area

61.537

Acid Dissociation Constant (pKa)

14.50

Base Dissociation Constant (pKb)

4.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.33

S994-0029 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S994-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S994-0029?
Check Price and Availability of S994-0029, 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 S994-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S994-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S994-0029
  • 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 S994-0029 available by request