S641-0219 Screening compound: 1-[2-(azepan-1-yl)acetyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide

S641-0219 Screening compound: 1-[2-(azepan-1-yl)acetyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
S641-0219 Screening compound: 1-[2-(azepan-1-yl)acetyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S641-0219
1-[2-(azepan-1-yl)acetyl]-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

S641-0219

Molecular Formula

C16H26N6O2 (C16 H26 N6 O2)

Compound Name

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

IUPAC name

(3S4S)-1-[2-(azepan-1-yl)acetyl]-4-(3-methyl-1H-124-triazol-5-yl)pyrrolidine-3-carboxamide

SMILES

Cc1n[nH]c([C@@H](CN(C2)C(CN3CCCCCC3)=O)[C@H]2C(N)=O)n1

InChI

InChI=1S/C16H26N6O2/c1-11-18-16(20-19-11)13-9-22(8-12(13)15(17)24)14(23)10-21-6-4-2-3-5-7-21/h12-13H,2-10H2,1H3,(H2,17,24)(H,18,19,20)/t12-,13-/m0/s1

InChI Key

BFXKCLUWBNGNMW-STQMWFEESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.539

Distribution Coefficient, logD

-1.445

Water Solubility, LogSw

-1.27

Polar Surface Area

88.384

Acid Dissociation Constant (pKa)

10.40

Base Dissociation Constant (pKb)

8.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

75.00

S641-0219 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S641-0219 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S641-0219?
Check Price and Availability of S641-0219, 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 S641-0219 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S641-0219
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S641-0219
  • 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 S641-0219 available by request