C200-2226 Screening compound: 3-[({3-benzyl-8-methoxy-5-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)methyl]-4-methoxybenzaldehyde

C200-2226 Screening compound: 3-[({3-benzyl-8-methoxy-5-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)methyl]-4-methoxybenzaldehyde
C200-2226 Screening compound: 3-[({3-benzyl-8-methoxy-5-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)methyl]-4-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound C200-2226
3-[({3-benzyl-8-methoxy-5-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)methyl]-4-methoxybenzaldehyde

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

C200-2226

Molecular Formula

C28H25N3O4S (C28 H25 N3 O4 S)

Compound Name

3-[({3-benzyl-8-methoxy-5-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)methyl]-4-methoxybenzaldehyde

IUPAC name

3-[({3-benzyl-8-methoxy-5-methyl-4-oxo-3H4H5H-pyrimido[54-b]indol-2-yl}sulfanyl)methyl]-4-methoxybenzaldehyde

SMILES

Cn(c(cc1)c2cc1OC)c(C(N1Cc3ccccc3)=O)c2N=C1SCc(cc(C=O)cc1)c1OC

InChI

InChI=1S/C28H25N3O4S/c1-30-23-11-10-21(34-2)14-22(23)25-26(30)27(33)31(15-18-7-5-4-6-8-18)28(29-25)36-17-20-13-19(16-32)9-12-24(20)35-3/h4-14,16H,15,17H2,1-3H3

InChI Key

POZBBBIVSNSZJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14726423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.033

Distribution Coefficient, logD

5.033

Water Solubility, LogSw

-4.83

Polar Surface Area

54.775

Acid Dissociation Constant (pKa)

29.61

Base Dissociation Constant (pKb)

-0.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

C200-2226 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C200-2226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C200-2226?
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What is the minimum amount of C200-2226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C200-2226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C200-2226
  • 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 C200-2226 available by request