8012-4109 Screening compound: 2-[(4-amino-6-morpholino-1,3,5-triazin-2-yl)methyl]-1lambda~6~-naphtho[1,8-cd]isothiazole-1,1(2H)-dione

8012-4109 Screening compound: 2-[(4-amino-6-morpholino-1,3,5-triazin-2-yl)methyl]-1lambda~6~-naphtho[1,8-cd]isothiazole-1,1(2H)-dione
8012-4109 Screening compound: 2-[(4-amino-6-morpholino-1,3,5-triazin-2-yl)methyl]-1lambda~6~-naphtho[1,8-cd]isothiazole-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4109
2-[(4-amino-6-morpholino-1,3,5-triazin-2-yl)methyl]-1lambda~6~-naphtho[1,8-cd]isothiazole-1,1(2H)-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

8012-4109

Molecular Formula

C18H18N6O3S (C18 H18 N6 O3 S)

Compound Name

2-[(4-amino-6-morpholino-1,3,5-triazin-2-yl)methyl]-1lambda~6~-naphtho[1,8-cd]isothiazole-1,1(2H)-dione

IUPAC name

3-{[4-amino-6-(morpholin-4-yl)-135-triazin-2-yl]methyl}-2lambda6-thia-3-azatricyclo[6.3.1.0^{412}]dodeca-1(12)46810-pentaene-22-dione

SMILES

Nc1nc(CN(c2c(c3ccc4)c4ccc2)S3(=O)=O)nc(N2CCOCC2)n1

InChI

InChI=1S/C18H18N6O3S/c19-17-20-15(21-18(22-17)23-7-9-27-10-8-23)11-24-13-5-1-3-12-4-2-6-14(16(12)13)28(24,25)26/h1-6H,7-11H2,(H2,19,20,21,22)

InChI Key

XAUKYARWILFJMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03035987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.956

Distribution Coefficient, logD

1.956

Water Solubility, LogSw

-2.78

Polar Surface Area

92.739

Acid Dissociation Constant (pKa)

17.34

Base Dissociation Constant (pKb)

9.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

8012-4109 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Others
  • Kinases
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-4109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4109?
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What is the minimum amount of 8012-4109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4109
  • 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 8012-4109 available by request