S974-0170 Screening compound: N-{2-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-(2-methylpropyl)-4-oxo-octahydropyrrolo[1,2-a]pyrazin-7-yl}acetamide

S974-0170 Screening compound: N-{2-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-(2-methylpropyl)-4-oxo-octahydropyrrolo[1,2-a]pyrazin-7-yl}acetamide
S974-0170 Screening compound: N-{2-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-(2-methylpropyl)-4-oxo-octahydropyrrolo[1,2-a]pyrazin-7-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S974-0170
N-{2-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-(2-methylpropyl)-4-oxo-octahydropyrrolo[1,2-a]pyrazin-7-yl}acetamide

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

S974-0170

Molecular Formula

C23H30N4O3S (C23 H30 N4 O3 S)

Compound Name

N-{2-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-(2-methylpropyl)-4-oxo-octahydropyrrolo[1,2-a]pyrazin-7-yl}acetamide

IUPAC name

N-[(3S7S8aS)-2-[3-(13-benzothiazol-2-yl)propanoyl]-3-(2-methylpropyl)-4-oxo-octahydropyrrolo[12-a]pyrazin-7-yl]acetamide

SMILES

CC(C)C[C@@H](C(N(C[C@H](C1)NC(C)=O)[C@@H]1C1)=O)N1C(CCc1nc(cccc2)c2s1)=O

InChI

InChI=1S/C23H30N4O3S/c1-14(2)10-19-23(30)26-12-16(24-15(3)28)11-17(26)13-27(19)22(29)9-8-21-25-18-6-4-5-7-20(18)31-21/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,24,28)/t16-,17-,19+/m1/s1

InChI Key

BJNXYOLOOACPQC-LMMKCTJWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.500

Distribution Coefficient, logD

2.500

Water Solubility, LogSw

-2.69

Polar Surface Area

66.806

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

1.35

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

56.52

S974-0170 in Drug Discovery

Included in Screening Libraries

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

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S974-0170 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S974-0170?
Check Price and Availability of S974-0170, 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 S974-0170 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S974-0170
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S974-0170
  • 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 S974-0170 available by request