C676-0179 Screening compound: 3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-8-methoxy-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

C676-0179 Screening compound: 3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-8-methoxy-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one
C676-0179 Screening compound: 3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-8-methoxy-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C676-0179
3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-8-methoxy-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

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

C676-0179

Molecular Formula

C23H22FN5O3S (C23 H22 FN5 O3 S)

Compound Name

3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-8-methoxy-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

IUPAC name

3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-8-methoxy-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-4-one

SMILES

COc(cc1)cc2c1[nH]c(C(N1CC(N(CC3)CCN3c(cc3)ccc3F)=O)=O)c2NC1=S

InChI

InChI=1S/C23H22FN5O3S/c1-32-16-6-7-18-17(12-16)20-21(25-18)22(31)29(23(33)26-20)13-19(30)28-10-8-27(9-11-28)15-4-2-14(24)3-5-15/h2-7,12,25H,8-11,13H2,1H3,(H,26,33)

InChI Key

WFKPGUADUCNDTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.335

Distribution Coefficient, logD

2.335

Water Solubility, LogSw

-3.03

Polar Surface Area

62.473

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

C676-0179 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C676-0179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C676-0179?
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What is the minimum amount of C676-0179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C676-0179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C676-0179
  • 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 C676-0179 available by request