4232-0031 Screening compound: 1-mercapto-4-(4-methoxyphenyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclopentan]-5(7H)-one

4232-0031 Screening compound: 1-mercapto-4-(4-methoxyphenyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclopentan]-5(7H)-one
4232-0031 Screening compound: 1-mercapto-4-(4-methoxyphenyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclopentan]-5(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4232-0031
1-mercapto-4-(4-methoxyphenyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclopentan]-5(7H)-one

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

4232-0031

Molecular Formula

C24H22N4O2S (C24 H22 N4 O2 S)

Compound Name

1-mercapto-4-(4-methoxyphenyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclopentan]-5(7H)-one

IUPAC name

12'-(4-methoxyphenyl)-16'-sulfanyl-12'14'15'17'-tetraazaspiro[cyclopentane-19'-tetracyclo[8.7.0.0^{27}.0^{1317}]heptadecane]-1'(10')2'(7')3'5'13'15'-hexaen-11'-one

SMILES

COc(cc1)ccc1N(c(n1C2=C3C4(CCCC4)Cc4c2cccc4)nnc1S)C3=O

InChI

InChI=1S/C24H22N4O2S/c1-30-17-10-8-16(9-11-17)27-21(29)19-20(28-22(27)25-26-23(28)31)18-7-3-2-6-15(18)14-24(19)12-4-5-13-24/h2-3,6-11H,4-5,12-14H2,1H3,(H,26,31)

InChI Key

XIZIVOVBFRJYIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01951090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.043

Distribution Coefficient, logD

2.294

Water Solubility, LogSw

-4.29

Polar Surface Area

45.431

Acid Dissociation Constant (pKa)

5.66

Base Dissociation Constant (pKb)

-2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

4232-0031 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Anti-HIV1 Library (19540 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4232-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4232-0031?
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What is the minimum amount of 4232-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4232-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4232-0031
  • 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 4232-0031 available by request