8010-1005 Screening compound: 6-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-3a,9a-diphenyl-3,3a,9,9a-tetrahydroimidazo[4,5-e][1,3]thiazolo[3,2-b][1,2,4]triazine-2,7(1H,6H)-dione

8010-1005 Screening compound: 6-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-3a,9a-diphenyl-3,3a,9,9a-tetrahydroimidazo[4,5-e][1,3]thiazolo[3,2-b][1,2,4]triazine-2,7(1H,6H)-dione
8010-1005 Screening compound: 6-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-3a,9a-diphenyl-3,3a,9,9a-tetrahydroimidazo[4,5-e][1,3]thiazolo[3,2-b][1,2,4]triazine-2,7(1H,6H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-1005
6-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-3a,9a-diphenyl-3,3a,9,9a-tetrahydroimidazo[4,5-e][1,3]thiazolo[3,2-b][1,2,4]triazine-2,7(1H,6H)-dione

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

8010-1005

Molecular Formula

C28H25N5O4S (C28 H25 N5 O4 S)

Compound Name

6-[(E)-1-(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-3a,9a-diphenyl-3,3a,9,9a-tetrahydroimidazo[4,5-e][1,3]thiazolo[3,2-b][1,2,4]triazine-2,7(1H,6H)-dione

IUPAC name

(11E)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-46-dimethyl-37-diphenyl-10-thia-12468-pentaazatricyclo[7.3.0.0^{37}]dodec-8-ene-512-dione

SMILES

CN(C1(c2ccccc2)NN(C(/C(/S2)=C\c(cc3)cc(OC)c3O)=O)C2=NC1(c1ccccc1)N1C)C1=O

InChI

InChI=1S/C28H25N5O4S/c1-31-26(36)32(2)28(20-12-8-5-9-13-20)27(31,19-10-6-4-7-11-19)29-25-33(30-28)24(35)23(38-25)17-18-14-15-21(34)22(16-18)37-3/h4-17,30,34H,1-3H3

InChI Key

QEUQPXVRXITPMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00497355

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.103

Distribution Coefficient, logD

4.098

Water Solubility, LogSw

-3.99

Polar Surface Area

83.590

Acid Dissociation Constant (pKa)

9.35

Base Dissociation Constant (pKb)

0.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

17.86

8010-1005 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 8010-1005 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8010-1005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-1005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-1005
  • 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 8010-1005 available by request