C664-0154 Screening compound: ethyl 4-(4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanoyl)piperazine-1-carboxylate

C664-0154 Screening compound: ethyl 4-(4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanoyl)piperazine-1-carboxylate
C664-0154 Screening compound: ethyl 4-(4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanoyl)piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C664-0154
ethyl 4-(4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanoyl)piperazine-1-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

C664-0154

Molecular Formula

C22H27N5O5S (C22 H27 N5 O5 S)

Compound Name

ethyl 4-(4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanoyl)piperazine-1-carboxylate

IUPAC name

ethyl 4-(4-{8-methoxy-4-oxo-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-3-yl}butanoyl)piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CCCN(C(c([nH]c(cc1)c2cc1OC)c2N1)=O)C1=S)=O)=O

InChI

InChI=1S/C22H27N5O5S/c1-3-32-22(30)26-11-9-25(10-12-26)17(28)5-4-8-27-20(29)19-18(24-21(27)33)15-13-14(31-2)6-7-16(15)23-19/h6-7,13,23H,3-5,8-12H2,1-2H3,(H,24,33)

InChI Key

IGKYCFUHZGFXPD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06404306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.347

Distribution Coefficient, logD

1.347

Water Solubility, LogSw

-2.44

Polar Surface Area

81.971

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

4.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

C664-0154 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

DGK Inhibitors Library (10558 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C664-0154 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0154?
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What is the minimum amount of C664-0154 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0154
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0154
  • 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 C664-0154 available by request