S572-0516 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-propanone

S572-0516 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-propanone
S572-0516 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0516
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-propanone

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

S572-0516

Molecular Formula

C23H25N5O (C23 H25 N5 O)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-propanone

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-1-[(1R9S)-5-phenyl-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-trien-12-yl]propan-1-one

SMILES

Cc1cc(C)nn1CCC(N([C@H](CC1)C2)[C@@H]1c1c2nc(-c2ccccc2)nc1)=O

InChI

InChI=1S/C23H25N5O/c1-15-12-16(2)27(26-15)11-10-22(29)28-18-8-9-21(28)19-14-24-23(25-20(19)13-18)17-6-4-3-5-7-17/h3-7,12,14,18,21H,8-11,13H2,1-2H3/t18-,21+/m1/s1

InChI Key

OERYPNMAIREKAJ-NQIIRXRSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.187

Distribution Coefficient, logD

2.186

Water Solubility, LogSw

-2.65

Polar Surface Area

49.091

Acid Dissociation Constant (pKa)

17.84

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.13

S572-0516 in Drug Discovery

Included in Screening Libraries

Natural-Product-Based Library (3730 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S572-0516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0516?
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What is the minimum amount of S572-0516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0516
  • 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 S572-0516 available by request