8018-2496 Screening compound: 3'-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-8'-nitro-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-pyrazino[1,2-a]quinoline]-2,4,6-trione

8018-2496 Screening compound: 3'-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-8'-nitro-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-pyrazino[1,2-a]quinoline]-2,4,6-trione
8018-2496 Screening compound: 3'-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-8'-nitro-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-pyrazino[1,2-a]quinoline]-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-2496
3'-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-8'-nitro-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-pyrazino[1,2-a]quinoline]-2,4,6-trione

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

8018-2496

Molecular Formula

C29H24N6O6S (C29 H24 N6 O6 S)

Compound Name

3'-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-8'-nitro-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-pyrazino[1,2-a]quinoline]-2,4,6-trione

IUPAC name

3'-(13-benzothiazol-2-yl)-5-(4-methoxyphenyl)-8'-nitro-1'2'3'4'4'a6'-hexahydrospiro[15-diazinane-35'-pyrazino[12-a]quinoline]-246-trione

SMILES

COc(cc1)ccc1N(C(C(C1)(C(CN(CC2)c3nc(cccc4)c4s3)N2c(cc2)c1cc2[N+]([O-])=O)C(N1)=O)=O)C1=O

InChI

InChI=1S/C29H24N6O6S/c1-41-20-9-6-18(7-10-20)34-26(37)29(25(36)31-27(34)38)15-17-14-19(35(39)40)8-11-22(17)33-13-12-32(16-24(29)33)28-30-21-4-2-3-5-23(21)42-28/h2-11,14,24H,12-13,15-16H2,1H3,(H,31,36,38)

InChI Key

ZXLRVMZOFLKKEY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07657616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

584.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.562

Distribution Coefficient, logD

4.418

Water Solubility, LogSw

-4.40

Polar Surface Area

109.416

Acid Dissociation Constant (pKa)

7.80

Base Dissociation Constant (pKb)

4.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.10

8018-2496 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-2496 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-2496?
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What is the minimum amount of 8018-2496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-2496
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-2496
  • 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 8018-2496 available by request