S641-0180 Screening compound: 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide

S641-0180 Screening compound: 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
S641-0180 Screening compound: 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S641-0180
1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-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

S641-0180

Molecular Formula

C18H20N6O2S (C18 H20 N6 O2 S)

Compound Name

1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide

IUPAC name

(3S4S)-1-[3-(13-benzothiazol-2-yl)propanoyl]-4-(3-methyl-1H-124-triazol-5-yl)pyrrolidine-3-carboxamide

SMILES

Cc1n[nH]c([C@@H](CN(C2)C(CCc3nc(cccc4)c4s3)=O)[C@H]2C(N)=O)n1

InChI

InChI=1S/C18H20N6O2S/c1-10-20-18(23-22-10)12-9-24(8-11(12)17(19)26)16(25)7-6-15-21-13-4-2-3-5-14(13)27-15/h2-5,11-12H,6-9H2,1H3,(H2,19,26)(H,20,22,23)/t11-,12-/m1/s1

InChI Key

PAYADOLDZGQRQN-VXGBXAGGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.769

Distribution Coefficient, logD

0.769

Water Solubility, LogSw

-2.21

Polar Surface Area

94.265

Acid Dissociation Constant (pKa)

10.40

Base Dissociation Constant (pKb)

3.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.90

S641-0180 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S641-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S641-0180?
Check Price and Availability of S641-0180, 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 S641-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S641-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S641-0180
  • 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 S641-0180 available by request