C664-0104 Screening compound: N-{3-[ethyl(phenyl)amino]propyl}-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide

C664-0104 Screening compound: N-{3-[ethyl(phenyl)amino]propyl}-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide
C664-0104 Screening compound: N-{3-[ethyl(phenyl)amino]propyl}-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C664-0104
N-{3-[ethyl(phenyl)amino]propyl}-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}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

C664-0104

Molecular Formula

C26H31N5O3S (C26 H31 N5 O3 S)

Compound Name

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

IUPAC name

N-{3-[ethyl(phenyl)amino]propyl}-4-{8-methoxy-4-oxo-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-3-yl}butanamide

SMILES

CCN(CCCNC(CCCN(C(c([nH]c(cc1)c2cc1OC)c2N1)=O)C1=S)=O)c1ccccc1

InChI

InChI=1S/C26H31N5O3S/c1-3-30(18-9-5-4-6-10-18)15-8-14-27-22(32)11-7-16-31-25(33)24-23(29-26(31)35)20-17-19(34-2)12-13-21(20)28-24/h4-6,9-10,12-13,17,28H,3,7-8,11,14-16H2,1-2H3,(H,27,32)(H,29,35)

InChI Key

WEKSETLETQMPMX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780573

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.652

Distribution Coefficient, logD

2.622

Water Solubility, LogSw

-3.20

Polar Surface Area

70.101

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

8.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C664-0104 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C664-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0104?
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What is the minimum amount of C664-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0104
  • 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 C664-0104 available by request