D040-0001 Screening compound: 1-(3-acetyl-8,9-dimethyl-1-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl)-1-ethanone

D040-0001 Screening compound: 1-(3-acetyl-8,9-dimethyl-1-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl)-1-ethanone
D040-0001 Screening compound: 1-(3-acetyl-8,9-dimethyl-1-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0001
1-(3-acetyl-8,9-dimethyl-1-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl)-1-ethanone

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

D040-0001

Molecular Formula

C16H17N3O2S2 (C16 H17 N3 O2 S2)

Compound Name

1-(3-acetyl-8,9-dimethyl-1-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl)-1-ethanone

IUPAC name

1-{3-acetyl-89-dimethyl-1-phenyl-46-dithia-129-triazaspiro[4.4]nona-27-dien-7-yl}ethan-1-one

SMILES

CC(C(S1)=C(C)N(C)C11SC(C(C)=O)=NN1c1ccccc1)=O

InChI

InChI=1S/C16H17N3O2S2/c1-10-14(11(2)20)22-16(18(10)4)19(13-8-6-5-7-9-13)17-15(23-16)12(3)21/h5-9H,1-4H3/t16-/m0/s1

InChI Key

GUKAQXRWZSYRDV-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04222832

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.638

Distribution Coefficient, logD

2.638

Water Solubility, LogSw

-2.92

Polar Surface Area

43.758

Acid Dissociation Constant (pKa)

24.20

Base Dissociation Constant (pKb)

-2.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

D040-0001 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D040-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D040-0001?
Check Price and Availability of D040-0001, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D040-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0001
  • 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 D040-0001 available by request