D040-0035 Screening compound: methyl 3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate

D040-0035 Screening compound: methyl 3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
D040-0035 Screening compound: methyl 3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0035
methyl 3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate

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

D040-0035

Molecular Formula

C16H16N4O5S2 (C16 H16 N4 O5 S2)

Compound Name

methyl 3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate

IUPAC name

methyl 3-acetyl-89-dimethyl-1-(3-nitrophenyl)-46-dithia-129-triazaspiro[4.4]nona-27-diene-7-carboxylate

SMILES

CC(C(SC12SC(C(OC)=O)=C(C)N2C)=NN1c1cc([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C16H16N4O5S2/c1-9-13(15(22)25-4)26-16(18(9)3)19(17-14(27-16)10(2)21)11-6-5-7-12(8-11)20(23)24/h5-8H,1-4H3/t16-/m0/s1

InChI Key

WRIMWMIBQKTRNB-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04222886

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.46

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.819

Distribution Coefficient, logD

2.819

Water Solubility, LogSw

-3.27

Polar Surface Area

84.487

Acid Dissociation Constant (pKa)

25.37

Base Dissociation Constant (pKb)

-4.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

D040-0035 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 D040-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D040-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0035
  • 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 D040-0035 available by request