C664-0068 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide

C664-0068 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide
C664-0068 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-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 C664-0068
N-[2-(3,4-dimethoxyphenyl)ethyl]-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

C664-0068

Molecular Formula

C25H28N4O5S (C25 H28 N4 O5 S)

Compound Name

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

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-4-{8-methoxy-4-oxo-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-3-yl}butanamide

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCC(NCCc(cc3)cc(OC)c3OC)=O)=O)c2NC1=S

InChI

InChI=1S/C25H28N4O5S/c1-32-16-7-8-18-17(14-16)22-23(27-18)24(31)29(25(35)28-22)12-4-5-21(30)26-11-10-15-6-9-19(33-2)20(13-15)34-3/h6-9,13-14,27H,4-5,10-12H2,1-3H3,(H,26,30)(H,28,35)

InChI Key

IWMLKBXZVOOIEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.396

Distribution Coefficient, logD

1.396

Water Solubility, LogSw

-2.39

Polar Surface Area

82.372

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

0.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

C664-0068 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 C664-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0068?
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What is the minimum amount of C664-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0068
  • 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 C664-0068 available by request