S975-0381 Screening compound: (7S,9AS)-8-[3-(5-CHLORO-1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(2-METHOXYETHYL)-7-METHYLHEXAHYDRO-2H-PYRAZINO[1,2-A]PYRAZINE-1,6-DIONE

Chemical Structure Depiction of ChemDiv screening compound S975-0381
(7S,9AS)-8-[3-(5-CHLORO-1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(2-METHOXYETHYL)-7-METHYLHEXAHYDRO-2H-PYRAZINO[1,2-A]PYRAZINE-1,6-DIONE

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S975-0381

Molecular Formula

C₂₁H₂₆ClN₅O₄ (C21 H26 ClN5 O4)

Compound Name

(7S,9AS)-8-[3-(5-CHLORO-1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(2-METHOXYETHYL)-7-METHYLHEXAHYDRO-2H-PYRAZINO[1,2-A]PYRAZINE-1,6-DIONE

IUPAC name

(7S9aS)-8-[3-(5-chloro-1H-13-benzodiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-7-methyl-octahydro-1H-[14]diazino[12-a]pyrazine-16-dione

SMILES

C[C@@H](C(N(CCN1CCOC)[C@@H](C2)C1=O)=O)N2C(CCc1nc(cc(cc2)Cl)c2[nH]1)=O

InChI

InChI=1S/C21H26ClN5O4/c1-13-20(29)26-8-7-25(9-10-31-2)21(30)17(26)12-27(13)19(28)6-5-18-23-15-4-3-14(22)11-16(15)24-18/h3-4,11,13,17H,5-10,12H2,1-2H3,(H,23,24)/t13-,17+/m0/s1

InChI Key

ICJWFVZURRFFHB-SUMWQHHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.92

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

0.913

Distribution Coefficient, logD

0.845

Water Solubility, LogSw

-2.52

Polar Surface Area

76.937

Acid Dissociation Constant (pK_a)

10.73

Base Dissociation Constant (pK_b)

6.63

Number of Chiral Centers

2.00

Percent sp³ carbon bonding

52.38

S975-0381 in Drug Discovery

Included in Screening Libraries

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

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CORONAVIRUS Library (20774 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:

3D
Mimetics
Mimetics
Mimetics

Therapeutical areas:

Antiviral
Infections
Immune system
Nervous system
Hemic and lymphatic
Congenital
Metabolic

Mechanism of action:

PPI modulators
PPI modulators
PPI modulators
Epigenetic
PPI modulators

References: we are preparing a list of scientific research reports with S975-0381 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S975-0381?
Check Price and Availability of S975-0381, 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 S975-0381 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for S975-0381
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for S975-0381

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 S975-0381 available by request