S590-0534 Screening compound: 3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-(3-methylphenyl)urea

S590-0534 Screening compound: 3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-(3-methylphenyl)urea
S590-0534 Screening compound: 3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-(3-methylphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0534
3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-(3-methylphenyl)urea

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

S590-0534

Molecular Formula

C23H26N4O (C23 H26 N4 O)

Compound Name

3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-(3-methylphenyl)urea

IUPAC name

3-({2-benzyl-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)-1-(3-methylphenyl)urea

SMILES

Cc1cccc(NC(NCC2N(Cc3ccccc3)Cc3cccn3C2)=O)c1

InChI

InChI=1S/C23H26N4O/c1-18-7-5-10-20(13-18)25-23(28)24-14-22-17-26-12-6-11-21(26)16-27(22)15-19-8-3-2-4-9-19/h2-13,22H,14-17H2,1H3,(H2,24,25,28)/t22-/m0/s1

InChI Key

RNXYVBBMYKFMNQ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD31985513

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.49

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.912

Distribution Coefficient, logD

3.776

Water Solubility, LogSw

-3.88

Polar Surface Area

39.847

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.09

S590-0534 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS BBB Library (22607 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S590-0534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0534?
Check Price and Availability of S590-0534, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S590-0534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0534
  • 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 S590-0534 available by request