C674-0048 Screening compound: 4-({8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}methyl)-N-(3-methylbutyl)benzamide

C674-0048 Screening compound: 4-({8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}methyl)-N-(3-methylbutyl)benzamide
C674-0048 Screening compound: 4-({8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}methyl)-N-(3-methylbutyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C674-0048
4-({8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}methyl)-N-(3-methylbutyl)benzamide

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

C674-0048

Molecular Formula

C24H26N4O3S (C24 H26 N4 O3 S)

Compound Name

4-({8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}methyl)-N-(3-methylbutyl)benzamide

IUPAC name

4-({8-methoxy-4-oxo-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-3-yl}methyl)-N-(3-methylbutyl)benzamide

SMILES

CC(C)CCNC(c1ccc(CN(C(c([nH]c(cc2)c3cc2OC)c3N2)=O)C2=S)cc1)=O

InChI

InChI=1S/C24H26N4O3S/c1-14(2)10-11-25-22(29)16-6-4-15(5-7-16)13-28-23(30)21-20(27-24(28)32)18-12-17(31-3)8-9-19(18)26-21/h4-9,12,14,26H,10-11,13H2,1-3H3,(H,25,29)(H,27,32)

InChI Key

IVCKABFXHNLBGH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.738

Distribution Coefficient, logD

3.738

Water Solubility, LogSw

-4.20

Polar Surface Area

67.346

Acid Dissociation Constant (pKa)

11.54

Base Dissociation Constant (pKb)

-2.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C674-0048 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C674-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C674-0048?
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What is the minimum amount of C674-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C674-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C674-0048
  • 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 C674-0048 available by request