S572-0691 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-propanone

S572-0691 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]-1-propanone
S572-0691 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-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 S572-0691
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-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

S572-0691

Molecular Formula

C23H24FN5O (C23 H24 FN5 O)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c(cc2)ccc2F)nc1)=O

InChI

InChI=1S/C23H24FN5O/c1-14-11-15(2)28(27-14)10-9-22(30)29-18-7-8-21(29)19-13-25-23(26-20(19)12-18)16-3-5-17(24)6-4-16/h3-6,11,13,18,21H,7-10,12H2,1-2H3/t18-,21-/m0/s1

InChI Key

JSVXSMDLBSEYGE-RXVVDRJESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.48

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

2.321

Distribution Coefficient, logD

2.321

Water Solubility, LogSw

-2.72

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

S572-0691 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 S572-0691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0691?
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What is the minimum amount of S572-0691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0691
  • 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 S572-0691 available by request