C664-0049 Screening compound: N-benzyl-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide

C664-0049 Screening compound: N-benzyl-4-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}butanamide
C664-0049 Screening compound: N-benzyl-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 C664-0049
N-benzyl-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

C664-0049

Molecular Formula

C22H22N4O3S (C22 H22 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCC(NCc3ccccc3)=O)=O)c2NC1=S

InChI

InChI=1S/C22H22N4O3S/c1-29-15-9-10-17-16(12-15)19-20(24-17)21(28)26(22(30)25-19)11-5-8-18(27)23-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,24H,5,8,11,13H2,1H3,(H,23,27)(H,25,30)

InChI Key

MWRMFODAZFZGAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780555

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.51

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

2.104

Distribution Coefficient, logD

2.104

Water Solubility, LogSw

-2.97

Polar Surface Area

67.270

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

-1.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C664-0049 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 C664-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0049?
Check Price and Availability of C664-0049, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C664-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0049
  • 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 C664-0049 available by request