S620-1955 Screening compound: N~4~-[(3S,4S)-1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydro-3-pyridinyl]tetrahydro-2H-pyran-4-carboxamide

S620-1955 Screening compound: N~4~-[(3S,4S)-1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydro-3-pyridinyl]tetrahydro-2H-pyran-4-carboxamide
S620-1955 Screening compound: N~4~-[(3S,4S)-1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydro-3-pyridinyl]tetrahydro-2H-pyran-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S620-1955
N~4~-[(3S,4S)-1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydro-3-pyridinyl]tetrahydro-2H-pyran-4-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

S620-1955

Molecular Formula

C20H30N6O2 (C20 H30 N6 O2)

Compound Name

N~4~-[(3S,4S)-1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydro-3-pyridinyl]tetrahydro-2H-pyran-4-carboxamide

IUPAC name

N-[(3S4S)-4-(3-methyl-1H-124-triazol-5-yl)-1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl]oxane-4-carboxamide

SMILES

Cc1n[nH]c([C@H](CCN(Cc2cccn2C)C2)[C@H]2NC(C2CCOCC2)=O)n1

InChI

InChI=1S/C20H30N6O2/c1-14-21-19(24-23-14)17-5-9-26(12-16-4-3-8-25(16)2)13-18(17)22-20(27)15-6-10-28-11-7-15/h3-4,8,15,17-18H,5-7,9-13H2,1-2H3,(H,22,27)(H,21,23,24)/t17-,18+/m1/s1

InChI Key

NTHCXAGEPRMSSC-MSOLQXFVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.655

Distribution Coefficient, logD

0.551

Water Solubility, LogSw

-2.09

Polar Surface Area

72.637

Acid Dissociation Constant (pKa)

10.37

Base Dissociation Constant (pKb)

6.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

S620-1955 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S620-1955 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S620-1955?
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What is the minimum amount of S620-1955 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S620-1955
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S620-1955
  • 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 S620-1955 available by request