S637-2580 Screening compound: N~1~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1H-pyrazol-1-yl)propanamide

S637-2580 Screening compound: N~1~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1H-pyrazol-1-yl)propanamide
S637-2580 Screening compound: N~1~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1H-pyrazol-1-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-2580
N~1~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1H-pyrazol-1-yl)propanamide

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

S637-2580

Molecular Formula

C16H22N6O (C16 H22 N6 O)

Compound Name

N~1~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-(1H-pyrazol-1-yl)propanamide

IUPAC name

N-{3-cyclopropyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}-3-(1H-pyrazol-1-yl)propanamide

SMILES

O=C(CCn1nccc1)NC1CCn2c(C3CC3)nnc2CC1

InChI

InChI=1S/C16H22N6O/c23-15(7-10-21-9-1-8-17-21)18-13-4-5-14-19-20-16(12-2-3-12)22(14)11-6-13/h1,8-9,12-13H,2-7,10-11H2,(H,18,23)

InChI Key

XPZBMYNQMRYNHW-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.407

Distribution Coefficient, logD

0.251

Water Solubility, LogSw

-0.89

Polar Surface Area

64.292

Acid Dissociation Constant (pKa)

15.44

Base Dissociation Constant (pKb)

7.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

S637-2580 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S637-2580 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-2580?
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What is the minimum amount of S637-2580 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-2580
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-2580
  • 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 S637-2580 available by request