8012-5071 Screening compound: 1-[1-(4-bromophenyl)-9-(4-methoxybenzoyl)-6-methyl-4-thia-1,2,6,7,9-pentaazaspiro[4.4]nona-2,7-dien-3-yl]ethan-1-one

8012-5071 Screening compound: 1-[1-(4-bromophenyl)-9-(4-methoxybenzoyl)-6-methyl-4-thia-1,2,6,7,9-pentaazaspiro[4.4]nona-2,7-dien-3-yl]ethan-1-one
8012-5071 Screening compound: 1-[1-(4-bromophenyl)-9-(4-methoxybenzoyl)-6-methyl-4-thia-1,2,6,7,9-pentaazaspiro[4.4]nona-2,7-dien-3-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5071
1-[1-(4-bromophenyl)-9-(4-methoxybenzoyl)-6-methyl-4-thia-1,2,6,7,9-pentaazaspiro[4.4]nona-2,7-dien-3-yl]ethan-1-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

8012-5071

Molecular Formula

C20H18BrN5O3S (C20 H18 BrN5 O3 S)

Compound Name

1-[1-(4-bromophenyl)-9-(4-methoxybenzoyl)-6-methyl-4-thia-1,2,6,7,9-pentaazaspiro[4.4]nona-2,7-dien-3-yl]ethan-1-one

IUPAC name

1-[1-(4-bromophenyl)-9-(4-methoxybenzoyl)-6-methyl-4-thia-12679-pentaazaspiro[4.4]nona-27-dien-3-yl]ethan-1-one

SMILES

CC(C(SC1(N(C)N=C2)N2C(c(cc2)ccc2OC)=O)=NN1c(cc1)ccc1Br)=O

InChI

InChI=1S/C20H18BrN5O3S/c1-13(27)18-23-26(16-8-6-15(21)7-9-16)20(30-18)24(2)22-12-25(20)19(28)14-4-10-17(29-3)11-5-14/h4-12H,1-3H3/t20-/m0/s1

InChI Key

VJYSFIGZUKOMAU-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD03017939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.278

Distribution Coefficient, logD

3.278

Water Solubility, LogSw

-3.48

Polar Surface Area

66.211

Acid Dissociation Constant (pKa)

25.37

Base Dissociation Constant (pKb)

0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8012-5071 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8012-5071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5071?
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What is the minimum amount of 8012-5071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5071
  • 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 8012-5071 available by request