6085-0117 Screening compound: ethyl 2-({4-[(2-ethoxy-2-oxoethyl)sulfanyl]-5H,6H,7H,8H,9H-pyrimido[4,5-b]indol-2-yl}sulfanyl)acetate

6085-0117 Screening compound: ethyl 2-({4-[(2-ethoxy-2-oxoethyl)sulfanyl]-5H,6H,7H,8H,9H-pyrimido[4,5-b]indol-2-yl}sulfanyl)acetate
6085-0117 Screening compound: ethyl 2-({4-[(2-ethoxy-2-oxoethyl)sulfanyl]-5H,6H,7H,8H,9H-pyrimido[4,5-b]indol-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6085-0117
ethyl 2-({4-[(2-ethoxy-2-oxoethyl)sulfanyl]-5H,6H,7H,8H,9H-pyrimido[4,5-b]indol-2-yl}sulfanyl)acetate

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

6085-0117

Molecular Formula

C18H23N3O4S2 (C18 H23 N3 O4 S2)

Compound Name

ethyl 2-({4-[(2-ethoxy-2-oxoethyl)sulfanyl]-5H,6H,7H,8H,9H-pyrimido[4,5-b]indol-2-yl}sulfanyl)acetate

IUPAC name

ethyl 2-({4-[(2-ethoxy-2-oxoethyl)sulfanyl]-5H6H7H8H9H-pyrimido[45-b]indol-2-yl}sulfanyl)acetate

SMILES

CCOC(CSc1c(c(CCCC2)c2[nH]2)c2nc(SCC(OCC)=O)n1)=O

InChI

InChI=1S/C18H23N3O4S2/c1-3-24-13(22)9-26-17-15-11-7-5-6-8-12(11)19-16(15)20-18(21-17)27-10-14(23)25-4-2/h3-10H2,1-2H3,(H,19,20,21)

InChI Key

WSULZUFTLLRZRM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01944469

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.545

Distribution Coefficient, logD

3.545

Water Solubility, LogSw

-3.90

Polar Surface Area

70.077

Acid Dissociation Constant (pKa)

16.75

Base Dissociation Constant (pKb)

3.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

6085-0117 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 6085-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6085-0117?
Check Price and Availability of 6085-0117, 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 6085-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6085-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6085-0117
  • 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 6085-0117 available by request