C664-0094 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(4-methylphenyl)methyl]butanamide

C664-0094 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(4-methylphenyl)methyl]butanamide
C664-0094 Screening compound: 4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(4-methylphenyl)methyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C664-0094
4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(4-methylphenyl)methyl]butanamide

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

C664-0094

Molecular Formula

C23H24N4O3S (C23 H24 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(CNC(CCCN(C(c([nH]c(cc2)c3cc2OC)c3N2)=O)C2=S)=O)cc1

InChI

InChI=1S/C23H24N4O3S/c1-14-5-7-15(8-6-14)13-24-19(28)4-3-11-27-22(29)21-20(26-23(27)31)17-12-16(30-2)9-10-18(17)25-21/h5-10,12,25H,3-4,11,13H2,1-2H3,(H,24,28)(H,26,31)

InChI Key

VXCOFVYWHIZBSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780571

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.53

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

2.528

Distribution Coefficient, logD

2.528

Water Solubility, LogSw

-2.94

Polar Surface Area

67.270

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

C664-0094 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C664-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0094?
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What is the minimum amount of C664-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0094
  • 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 C664-0094 available by request