S572-0721 Screening compound: ethyl 3-({[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]carbonyl}amino)propanoate

S572-0721 Screening compound: ethyl 3-({[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]carbonyl}amino)propanoate
S572-0721 Screening compound: ethyl 3-({[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]carbonyl}amino)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0721
ethyl 3-({[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]carbonyl}amino)propanoate

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

S572-0721

Molecular Formula

C21H23FN4O3 (C21 H23 FN4 O3)

Compound Name

ethyl 3-({[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]carbonyl}amino)propanoate

IUPAC name

ethyl 3-{[(1R9S)-5-(4-fluorophenyl)-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene-12-carbonyl]amino}propanoate

SMILES

CCOC(CCNC(N([C@H](CC1)C2)[C@@H]1c1c2nc(-c(cc2)ccc2F)nc1)=O)=O

InChI

InChI=1S/C21H23FN4O3/c1-2-29-19(27)9-10-23-21(28)26-15-7-8-18(26)16-12-24-20(25-17(16)11-15)13-3-5-14(22)6-4-13/h3-6,12,15,18H,2,7-11H2,1H3,(H,23,28)/t15-,18-/m0/s1

InChI Key

SLXGUHNYHMEVBS-YJBOKZPZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.839

Distribution Coefficient, logD

2.839

Water Solubility, LogSw

-3.06

Polar Surface Area

66.048

Acid Dissociation Constant (pKa)

17.63

Base Dissociation Constant (pKb)

2.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

S572-0721 in Drug Discovery

Included in Screening Libraries

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

Integrin Receptors Targeted library (1715 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

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others
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 S572-0721 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0721?
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What is the minimum amount of S572-0721 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0721
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0721
  • 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 S572-0721 available by request