C145-0505 Screening compound: ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate

C145-0505 Screening compound: ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate
C145-0505 Screening compound: ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C145-0505
ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate

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

C145-0505

Molecular Formula

C21H18N4O5S (C21 H18 N4 O5 S)

Compound Name

ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate

IUPAC name

ethyl 2-{[3-(4-nitrophenyl)-4-oxo-3H4H5H-pyrimido[54-b]indol-2-yl]sulfanyl}propanoate

SMILES

CCOC(C(C)SC(N(c(cc1)ccc1[N+]([O-])=O)C1=O)=Nc2c1[nH]c1c2cccc1)=O

InChI

InChI=1S/C21H18N4O5S/c1-3-30-20(27)12(2)31-21-23-17-15-6-4-5-7-16(15)22-18(17)19(26)24(21)13-8-10-14(11-9-13)25(28)29/h4-12,22H,3H2,1-2H3/t12-/m0/s1

InChI Key

WLFORYMMZYPPEX-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD04992598

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.811

Distribution Coefficient, logD

3.811

Water Solubility, LogSw

-4.11

Polar Surface Area

87.525

Acid Dissociation Constant (pKa)

14.53

Base Dissociation Constant (pKb)

1.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

C145-0505 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C145-0505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C145-0505?
Check Price and Availability of C145-0505, 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 C145-0505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C145-0505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C145-0505
  • 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 C145-0505 available by request