S636-5914 Screening compound: 2-benzyl-7-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

S636-5914 Screening compound: 2-benzyl-7-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
S636-5914 Screening compound: 2-benzyl-7-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S636-5914
2-benzyl-7-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-2H,3H,5H,6H,7H,8H,9H-[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

S636-5914

Molecular Formula

C26H27N5O2 (C26 H27 N5 O2)

Compound Name

2-benzyl-7-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

IUPAC name

2-benzyl-7-[4-(25-dimethyl-1H-pyrrol-1-yl)benzoyl]-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

Cc1ccc(C)n1-c(cc1)ccc1C(N(CCC1=NN2Cc3ccccc3)CCN1C2=O)=O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.256

Distribution Coefficient, logD

3.256

Water Solubility, LogSw

-3.19

Polar Surface Area

52.861

Acid Dissociation Constant (pKa)

22.21

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.92

S636-5914 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)

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 S636-5914 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-5914?
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What is the minimum amount of S636-5914 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-5914
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-5914
  • 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 S636-5914 available by request