S572-0739 Screening compound: (1R,9S)-12-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene

S572-0739 Screening compound: (1R,9S)-12-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene
S572-0739 Screening compound: (1R,9S)-12-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0739
(1R,9S)-12-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene

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

S572-0739

Molecular Formula

C20H20FN5O2S (C20 H20 FN5 O2 S)

Compound Name

(1R,9S)-12-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene

IUPAC name

(1R9S)-12-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-5-(4-fluorophenyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene

SMILES

CCn1ncc(S(N([C@H](CC2)C3)[C@@H]2c2c3nc(-c(cc3)ccc3F)nc2)(=O)=O)c1

InChI

InChI=1S/C20H20FN5O2S/c1-2-25-12-16(10-23-25)29(27,28)26-15-7-8-19(26)17-11-22-20(24-18(17)9-15)13-3-5-14(21)6-4-13/h3-6,10-12,15,19H,2,7-9H2,1H3/t15-,19+/m1/s1

InChI Key

NGYYPGMRRZBZPR-BEFAXECRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.364

Distribution Coefficient, logD

2.364

Water Solubility, LogSw

-2.61

Polar Surface Area

66.751

Acid Dissociation Constant (pKa)

18.35

Base Dissociation Constant (pKb)

0.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

S572-0739 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S572-0739 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0739?
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What is the minimum amount of S572-0739 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0739
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0739
  • 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 S572-0739 available by request