S636-1718 Screening compound: 7-[3-(1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(CYCLOPROPYLMETHYL)-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE

S636-1718 Screening compound: 7-[3-(1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(CYCLOPROPYLMETHYL)-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE
S636-1718 Screening compound: 7-[3-(1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(CYCLOPROPYLMETHYL)-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound S636-1718
7-[3-(1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(CYCLOPROPYLMETHYL)-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE

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

S636-1718

Molecular Formula

C20H24N6O2 (C20 H24 N6 O2)

Compound Name

7-[3-(1H-1,3-BENZIMIDAZOL-2-YL)PROPANOYL]-2-(CYCLOPROPYLMETHYL)-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-D][1,4]DIAZEPIN-3-ONE

IUPAC name

7-[3-(1H-13-benzodiazol-2-yl)propanoyl]-2-(cyclopropylmethyl)-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

O=C(CCc1nc(cccc2)c2[nH]1)N(CCC1=NN2CC3CC3)CCN1C2=O

InChI

InChI=1S/C20H24N6O2/c27-19(8-7-17-21-15-3-1-2-4-16(15)22-17)24-10-9-18-23-26(13-14-5-6-14)20(28)25(18)12-11-24/h1-4,14H,5-13H2,(H,21,22)

InChI Key

BCQIMKKJBPUMJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29013538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.894

Distribution Coefficient, logD

1.826

Water Solubility, LogSw

-2.15

Polar Surface Area

70.249

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

6.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S636-1718 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S636-1718 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-1718?
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What is the minimum amount of S636-1718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-1718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-1718
  • 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 S636-1718 available by request