S572-0470 Screening compound: (1R,9S)-N~12~-benzyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide

S572-0470 Screening compound: (1R,9S)-N~12~-benzyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide
S572-0470 Screening compound: (1R,9S)-N~12~-benzyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S572-0470
(1R,9S)-N~12~-benzyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide

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

S572-0470

Molecular Formula

C23H22N4O (C23 H22 N4 O)

Compound Name

(1R,9S)-N~12~-benzyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2(7),3,5-triene-12-carboxamide

IUPAC name

(1R9S)-N-benzyl-5-phenyl-4612-triazatricyclo[7.2.1.0^{27}]dodeca-2(7)35-triene-12-carboxamide

SMILES

O=C(NCc1ccccc1)N([C@H](CC1)C2)[C@@H]1c1c2nc(-c2ccccc2)nc1

InChI

InChI=1S/C23H22N4O/c28-23(25-14-16-7-3-1-4-8-16)27-18-11-12-21(27)19-15-24-22(26-20(19)13-18)17-9-5-2-6-10-17/h1-10,15,18,21H,11-14H2,(H,25,28)/t18-,21+/m1/s1

InChI Key

LVCLEXCEPUTLJD-NQIIRXRSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.590

Distribution Coefficient, logD

3.590

Water Solubility, LogSw

-3.38

Polar Surface Area

45.776

Acid Dissociation Constant (pKa)

15.61

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.09

S572-0470 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
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 S572-0470 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S572-0470?
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What is the minimum amount of S572-0470 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S572-0470
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S572-0470
  • 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 S572-0470 available by request