S636-5912 Screening compound: 2-benzyl-7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
Chemical Structure Depiction of ChemDiv screening compound S636-5912
2-benzyl-7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-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
S636-5912
Molecular Formula
C24H26N4O3 (C24 H26 N4 O3)
Compound Name
2-benzyl-7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
IUPAC name
2-benzyl-7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one
SMILES
COc1ccc(C2(CC2)C(N(CCC2=NN3Cc4ccccc4)CCN2C3=O)=O)cc1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
418.5
Hydrogen Bond Acceptors Count
6.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
3.008
Distribution Coefficient, logD
3.008
Water Solubility, LogSw
-3.20
Polar Surface Area
57.767
Acid Dissociation Constant (pKa)
21.04
Base Dissociation Constant (pKb)
1.88
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
37.50
S636-5912 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
- PPI modulators
- PPI modulators
- Mimetics
References: we are preparing a list of scientific research reports with S636-5912 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)