S636-2680 Screening compound: 2-{7-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-3-carbonyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl}acetonitrile

S636-2680 Screening compound: 2-{7-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-3-carbonyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl}acetonitrile
S636-2680 Screening compound: 2-{7-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-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 S636-2680
2-{7-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-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

S636-2680

Molecular Formula

C18H24N6O3 (C18 H24 N6 O3)

Compound Name

2-{7-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-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-(2-methoxyethyl)-25-dimethyl-1H-pyrrole-3-carbonyl]-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-2-yl}acetonitrile

SMILES

Cc1cc(C(N(CCC2=NN3CC#N)CCN2C3=O)=O)c(C)n1CCOC

InChI

InChI=1S/C18H24N6O3/c1-13-12-15(14(2)22(13)10-11-27-3)17(25)21-6-4-16-20-24(7-5-19)18(26)23(16)9-8-21/h12H,4,6-11H2,1-3H3

InChI Key

OGVKAQPYYFLPTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31962229

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.080

Distribution Coefficient, logD

0.080

Water Solubility, LogSw

-1.25

Polar Surface Area

78.228

Acid Dissociation Constant (pKa)

19.24

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.56

S636-2680 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 S636-2680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-2680?
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What is the minimum amount of S636-2680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-2680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-2680
  • 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 S636-2680 available by request