S636-2594 Screening compound: 2-[7-(1-methyl-1H-indazole-3-carbonyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile

S636-2594 Screening compound: 2-[7-(1-methyl-1H-indazole-3-carbonyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
S636-2594 Screening compound: 2-[7-(1-methyl-1H-indazole-3-carbonyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S636-2594
2-[7-(1-methyl-1H-indazole-3-carbonyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile

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

S636-2594

Molecular Formula

C17H17N7O2 (C17 H17 N7 O2)

Compound Name

2-[7-(1-methyl-1H-indazole-3-carbonyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile

IUPAC name

2-[7-(1-methyl-1H-indazole-3-carbonyl)-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-2-yl]acetonitrile

SMILES

Cn1nc(C(N(CCC2=NN3CC#N)CCN2C3=O)=O)c2c1cccc2

InChI

InChI=1S/C17H17N7O2/c1-21-13-5-3-2-4-12(13)15(20-21)16(25)22-8-6-14-19-24(9-7-18)17(26)23(14)11-10-22/h2-5H,6,8-11H2,1H3

InChI Key

JHPOMNYJIWJINN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29017315

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.188

Distribution Coefficient, logD

0.188

Water Solubility, LogSw

-1.57

Polar Surface Area

82.250

Acid Dissociation Constant (pKa)

19.24

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

S636-2594 in Drug Discovery

Included in Screening Libraries

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 S636-2594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-2594?
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What is the minimum amount of S636-2594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-2594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-2594
  • 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 S636-2594 available by request