S572-0291 Screening compound: (3,4-dimethoxyphenyl)[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone

S572-0291 Screening compound: (3,4-dimethoxyphenyl)[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone
S572-0291 Screening compound: (3,4-dimethoxyphenyl)[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0291
(3,4-dimethoxyphenyl)[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone

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

S572-0291

Molecular Formula

C19H21N3O3 (C19 H21 N3 O3)

Compound Name

(3,4-dimethoxyphenyl)[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-trien-12-yl]methanone

IUPAC name

(1R9S)-12-(34-dimethoxybenzoyl)-5-methyl-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene

SMILES

Cc1nc(C[C@@H](CC[C@H]23)N2C(c(cc2)cc(OC)c2OC)=O)c3cn1

InChI

InChI=1S/C19H21N3O3/c1-11-20-10-14-15(21-11)9-13-5-6-16(14)22(13)19(23)12-4-7-17(24-2)18(8-12)25-3/h4,7-8,10,13,16H,5-6,9H2,1-3H3/t13-,16+/m1/s1

InChI Key

OIODLGIKNYNNDV-CJNGLKHVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.270

Distribution Coefficient, logD

1.270

Water Solubility, LogSw

-1.86

Polar Surface Area

50.778

Acid Dissociation Constant (pKa)

16.26

Base Dissociation Constant (pKb)

1.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.10

S572-0291 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS MPO Library (28609 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

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
Targets:
  • Kinases
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 S572-0291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0291?
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What is the minimum amount of S572-0291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0291
  • 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 S572-0291 available by request